2QIF
Crystal structure of a metallochaperone with a tetranuclear Cu(I) cluster
X-RAY DIFFRACTION
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | VAPOUR BATCH | 4.6 | 277 | Crystallization by vapour batch using 12 microL drops in Terasaki plates covered with a thin layer of silicone oil and equilibrated against 10 % (v/v) isopropanol (24 h) then 20% (v/v) isopropanol for 4 days. 15% (v/v) glycerol added as cryoprotectant., pH 4.6, VAPOUR BATCH, temperature 277K |
Crystal Properties | |
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Matthews coefficient | Solvent content |
1.98 | 49.52 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 23.44 | α = 90 |
b = 74.692 | β = 101.55 |
c = 41.212 | γ = 90 |
Symmetry | |
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Space Group | P 1 21 1 |
Diffraction
Diffraction Experiment | ||||||||||||||
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ID # | Crystal ID | Scattering Type | Data Collection Temperature | Detector | Detector Type | Details | Collection Date | Monochromator | Protocol | |||||
1 | 1 | x-ray | 100 | CCD | ADSC QUANTUM 4 | mirror; vertical focusing, glancing angle 3.5 mrad, 7.0 Ang. cut off, 1.2m long silicon substrate, rhodium coated, distance from source 16m | 2002-10-24 | M | SINGLE WAVELENGTH |
Radiation Source | |||||
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ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | SYNCHROTRON | SRS BEAMLINE PX14.2 | 0.98 | SRS | PX14.2 |
Data Collection
Overall | |||||||||||||||||||
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ID # | Resolution (High) | Resolution (Low) | Percent Possible (Observed) | R Merge I (Observed) | R Sym I (Observed) | Net I Over Average Sigma (I) | Redundancy | Number Reflections (All) | Number Reflections (Observed) | Observed Criterion Sigma (F) | Observed Criterion Sigma (I) | B (Isotropic) From Wilson Plot | |||||||
1 | 1.5 | 30 | 94.3 | 0.038 | 0.038 | 25.7 | 3.5 | 41550 | 10.5 |
Highest Resolution Shell | |||||||||||||||||||
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ID # | Resolution (High) | Resolution (Low) | Percent Possible (All) | Percent Possible (Observed) | R Merge I (Observed) | R-Sym I (Observed) | Mean I Over Sigma (Observed) | Redundancy | Number Unique Reflections (All) | ||||||||||
1 | 1.5 | 1.55 | 84.9 | 0.147 | 0.45 | 12.4 | 2.9 | 3783 |
Refinement
Statistics | |||||||||||||||||||
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Diffraction ID | Structure Solution Method | Cross Validation method | Resolution (High) | Resolution (Low) | Number Reflections (All) | Number Reflections (Observed) | Number Reflections (R-Free) | Percent Reflections (Observed) | R-Factor (All) | R-Factor (Observed) | R-Work | R-Free | R-Free Selection Details | Mean Isotropic B | |||||
X-RAY DIFFRACTION | SAD | FREE R | 1.5 | 10 | 20281 | 20281 | 1073 | 95.9 | 0.1302 | 0.1302 | 0.1753 | RANDOM |
Temperature Factor Modeling | ||||||
---|---|---|---|---|---|---|
Anisotropic B[1][1] | Anisotropic B[1][2] | Anisotropic B[1][3] | Anisotropic B[2][2] | Anisotropic B[2][3] | Anisotropic B[3][3] | |
Coordinate Error | ||
---|---|---|
Structure Solution Method | Refinement High Resolution | Refinement Low Resolution |
14 | 1191.22 |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
s_approx_iso_adps | 0.072 |
s_non_zero_chiral_vol | 0.057 |
s_similar_adp_cmpnt | 0.052 |
s_zero_chiral_vol | 0.041 |
s_angle_d | 0.026 |
s_from_restr_planes | 0.0258 |
s_bond_d | 0.009 |
s_anti_bump_dis_restr | 0.009 |
s_rigid_bond_adp_cmpnt | 0.003 |
s_similar_dist |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 1007 |
Nucleic Acid Atoms | |
Solvent Atoms | 166 |
Heterogen Atoms | 19 |
Software
Software | |
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Software Name | Purpose |
DENZO | data reduction |
SCALEPACK | data scaling |
SHELX | refinement |
PDB_EXTRACT | data extraction |
ADSC | data collection |
SHELX | phasing |
SHELXL-97 | refinement |