4PZJ
1.60 Angstrom resolution crystal structure of a transcriptional regulator of the LysR family from Eggerthella lenta DSM 2243
X-RAY DIFFRACTION
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 295 | protein at 1.3 mg/mL in 10 mM Tris-HCl pH 8.3, 500 mM NaCl, 5 mM BME. crystallization: The Classics II Suite (A12 (#12): 100 mM Tris pH 8.5, 3 M NaCl), VAPOR DIFFUSION, SITTING DROP, temperature 295K. Cryo condition: 25% (final) sucrose. |
Crystal Properties | |
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Matthews coefficient | Solvent content |
2.02 | 39.19 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 31.623 | α = 90 |
b = 31.623 | β = 90 |
c = 132.34 | γ = 90 |
Symmetry | |
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Space Group | P 43 21 2 |
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 | MARMOSAIC 300 mm CCD | Mirror | 2014-03-20 | M | SINGLE WAVELENGTH |
Radiation Source | |||||
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ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | SYNCHROTRON | APS BEAMLINE 21-ID-D | 0.97875 | APS | 21-ID-D |
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 | 1.6 | 30 | 98.1 | 0.077 | 0.077 | 51.2 | 12.2 | 9452 | 9452 | -3 | 21.5 |
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 | 1.6 | 1.63 | 85.7 | 0.496 | 0.496 | 3.42 | 7.7 | 377 |
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 (Observed) | R-Work | R-Free | R-Free Selection Details | Mean Isotropic B | ||||||
X-RAY DIFFRACTION | SAD | THROUGHOUT | 1.6 | 28.55 | 8945 | 8945 | 452 | 98.2 | 0.19072 | 0.18955 | 0.21322 | RANDOM | 30.482 |
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] | |
2.19 | 2.19 | -4.39 |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
r_dihedral_angle_2_deg | 27.563 |
r_dihedral_angle_4_deg | 17.259 |
r_dihedral_angle_3_deg | 10.521 |
r_dihedral_angle_1_deg | 3.439 |
r_angle_refined_deg | 2.141 |
r_angle_other_deg | 0.863 |
r_chiral_restr | 0.098 |
r_bond_refined_d | 0.015 |
r_gen_planes_refined | 0.008 |
r_gen_planes_other | 0.002 |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 565 |
Nucleic Acid Atoms | |
Solvent Atoms | 64 |
Heterogen Atoms | 1 |
Software
Software | |
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Software Name | Purpose |
Blu-Ice | data collection |
HKL-3000 | phasing |
REFMAC | refinement |
HKL-3000 | data reduction |
HKL-3000 | data scaling |