2RBY
1-methyl-5-imidazolecarboxaldehyde in complex with Cytochrome C Peroxidase W191G
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 110 |
Detector technology | CCD |
Collection date | 2007-05-03 |
Detector | ADSC QUANTUM 315 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 51.114, 75.539, 106.914 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 1.500 |
R-factor | 0.146 |
Rwork | 0.145 |
R-free | 0.16400 |
Starting model (for MR) | 1ac4 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.242 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | REFMAC |
Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.550 |
High resolution limit [Å] | 1.500 | 1.500 |
Rmerge | 0.038 | 0.221 |
Number of reflections | 66916 | |
<I/σ(I)> | 15 | |
Completeness [%] | 99.9 | 99.8 |
Redundancy | 4.7 | 4.2 |
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 |