3D7K
Crystal structure of benzaldehyde lyase in complex with the inhibitor MBP
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 14-ID-B |
Synchrotron site | APS |
Beamline | 14-ID-B |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-09-12 |
Detector | ADSC QUANTUM 315 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 151.936, 151.936, 98.217 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 46.000 - 2.490 |
R-factor | 0.19977 |
Rwork | 0.194 |
R-free | 0.24958 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2ag0 |
RMSD bond length | 0.019 |
RMSD bond angle | 1.916 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 46.000 |
High resolution limit [Å] | 2.190 |
Rmerge | 0.138 |
Number of reflections | 54267 |
<I/σ(I)> | 12.4 |
Completeness [%] | 80.7 |
Redundancy | 8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6.9 | 293 | 50% PEG 200, 100 mM MES, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 293K, pH 6.90 |