2RBT
n-methylbenzylamine in complex with Cytochrome C Peroxidase W191G
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-1 |
Synchrotron site | SSRL |
Beamline | BL9-1 |
Temperature [K] | 110 |
Detector technology | CCD |
Collection date | 2006-12-06 |
Detector | ADSC QUANTUM 315 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.989, 75.752, 107.080 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.240 |
R-factor | 0.123 |
Rwork | 0.122 |
R-free | 0.14600 |
Starting model (for MR) | 1ac4 |
RMSD bond length | 0.014 |
RMSD bond angle | 1.594 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | REFMAC |
Refinement software | REFMAC |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.280 |
High resolution limit [Å] | 1.240 | 1.240 |
Rmerge | 0.061 | 0.407 |
Number of reflections | 109612 | |
<I/σ(I)> | 11.5 | |
Completeness [%] | 93.1 | 60.4 |
Redundancy | 3.4 | 2.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 6 | 291 | MES, MPD, pH 6.0, vapor diffusion, hanging drop, temperature 291K, pH 6.00 |