3KW3
Crystal structure of alanine racemase from Bartonella henselae with covalently bound pyridoxal phosphate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.3 |
Synchrotron site | ALS |
Beamline | 5.0.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-07-11 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.976484 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 136.794, 54.316, 107.476 |
Unit cell angles | 90.00, 112.39, 90.00 |
Refinement procedure
Resolution | 34.900 - 2.040 |
R-factor | 0.193 |
Rwork | 0.191 |
R-free | 0.23300 |
Structure solution method | SAD, MR |
Starting model (for MR) | 2dy3 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.408 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.120 |
High resolution limit [Å] | 2.040 | 2.040 |
Rmerge | 0.088 | 0.496 |
Number of reflections | 45971 | |
<I/σ(I)> | 17.4 | 2.79 |
Completeness [%] | 99.5 | 96.7 |
Redundancy | 5.3 | 4.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 289 | Native crystal grown in 0.1 M Hepes pH 8.0, 33% PEG 3350 at 42.3 mg/mL, crystal tracking ID 203636d11; crystal used for combined Phaser MR/IodoSAD grown in 0.1 M Hepes pH 8.5, 0.2 M MgCl2, 25% PEG 3350 and soaked for 1 hour in 0.1 M Hepes pH 8.0, 1.0 M KI, 35% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 289K |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 289 | Native crystal grown in 0.1 M Hepes pH 8.0, 33% PEG 3350 at 42.3 mg/mL, crystal tracking ID 203636d11; crystal used for combined Phaser MR/IodoSAD grown in 0.1 M Hepes pH 8.5, 0.2 M MgCl2, 25% PEG 3350 and soaked for 1 hour in 0.1 M Hepes pH 8.0, 1.0 M KI, 35% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 289K |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 289 | Native crystal grown in 0.1 M Hepes pH 8.0, 33% PEG 3350 at 42.3 mg/mL, crystal tracking ID 203636d11; crystal used for combined Phaser MR/IodoSAD grown in 0.1 M Hepes pH 8.5, 0.2 M MgCl2, 25% PEG 3350 and soaked for 1 hour in 0.1 M Hepes pH 8.0, 1.0 M KI, 35% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 289K |