5E78
Crystal structure of P450 BM3 heme domain variant complexed with Co(III)Sep
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | EMBL/DESY, HAMBURG BEAMLINE X13 |
Synchrotron site | EMBL/DESY, HAMBURG |
Beamline | X13 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-05-03 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.8123 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 58.970, 128.540, 150.060 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 2.000 |
R-factor | 0.17695 |
Rwork | 0.175 |
R-free | 0.21185 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2j4s |
RMSD bond length | 0.013 |
RMSD bond angle | 1.576 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASES |
Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.110 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.060 | |
Number of reflections | 76758 | |
<I/σ(I)> | 15.66 | |
Completeness [%] | 98.7 | 96.4 |
Redundancy | 3.9 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 100-160 mM MgCl2, 100 mM MES (pH 6.5) 10-18% PEG 3350 and 5-10 mM Co(III)Sep |