2CKS
X-RAY CRYSTAL STRUCTURE OF THE CATALYTIC DOMAIN OF THERMOBIFIDA FUSCA ENDOGLUCANASE CEL5A (E5)
X-RAY DIFFRACTION
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.2 | PROTEIN WAS CRYSTALLISED USING THE HANGING DROP VAPOUR DIFFUSION METHOD BY MIXING 2 MICROLITER OF WELL SOLUTION CONTAINING 10 % PEG 8000, 0.1 M HEPES PH 7.0, 0.1 M NA ACETATE, 5MM ZN ACETATE WITH 2 MICROLITER 1MG/ML PROTEIN SOLUTION AND 0.5 MICROLITER OF 20 % BENZAMIDINE |
Crystal Properties | |
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Matthews coefficient | Solvent content |
1.8 | 30.3 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 48.888 | α = 90 |
b = 70.97 | β = 94.05 |
c = 75.624 | 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 CCD | 2002-09-28 | M | SINGLE WAVELENGTH |
Radiation Source | |||||
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ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | SYNCHROTRON | ESRF BEAMLINE ID14-2 | ESRF | ID14-2 |
Data Collection
Overall | |||||||||||||||||||
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ID # | Resolution (High) | Resolution (Low) | Percent Possible (Observed) | R Merge 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 | 42.3 | 99.8 | 0.08 | 15.1 | 4 | 67888 |
Highest Resolution Shell | |||||||||||||||||||
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ID # | Resolution (High) | Resolution (Low) | Percent Possible (All) | Percent Possible (Observed) | R Merge I (Observed) | Mean I Over Sigma (Observed) | Redundancy | Number Unique Reflections (All) | |||||||||||
1 | 1.6 | 1.64 | 99.8 | 0.27 | 4.1 | 3.4 |
Refinement
Statistics | |||||||||||||||||||
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Diffraction ID | Structure Solution Method | Cross Validation method | Starting model | Resolution (High) | Resolution (Low) | 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 | MOLECULAR REPLACEMENT | THROUGHOUT | THEORETICAL MODEL PRODUCED BY SWISS-MODEL | 1.6 | 42.26 | 64443 | 3442 | 99.7 | 0.142 | 0.142 | 0.169 | RANDOM | 8.97 |
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] | |
0.18 | -0.16 | -0.2 |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
r_dihedral_angle_1_deg | 5.788 |
r_angle_other_deg | 4.483 |
r_scangle_it | 2.461 |
r_scbond_it | 1.518 |
r_angle_refined_deg | 1.134 |
r_mcangle_it | 0.953 |
r_mcbond_it | 0.502 |
r_symmetry_vdw_other | 0.283 |
r_nbd_other | 0.274 |
r_symmetry_vdw_refined | 0.234 |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 4810 |
Nucleic Acid Atoms | |
Solvent Atoms | 640 |
Heterogen Atoms | 30 |
Software
Software | |
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Software Name | Purpose |
REFMAC | refinement |
MOSFLM | data reduction |
SCALA | data scaling |
MOLREP | phasing |