4HGI
Crystal structure of P450 BM3 5F5 heme domain variant complexed with styrene (dataset II)
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 | 2010-10-15 |
Detector | MAR CCD 165 mm |
Wavelength(s) | 0.81 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 58.990, 148.890, 64.820 |
Unit cell angles | 90.00, 98.37, 90.00 |
Refinement procedure
Resolution | 19.990 - 1.500 |
R-factor | 0.17794 |
Rwork | 0.178 |
R-free | 0.19927 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2j4s |
RMSD bond length | 0.026 |
RMSD bond angle | 2.635 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | Auto-Rickshaw |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 19.990 | 1.573 |
High resolution limit [Å] | 1.500 | 1.500 |
Number of reflections | 155738 | |
<I/σ(I)> | 22.73 | |
Completeness [%] | 88.5 | 83.3 |
Redundancy | 3.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 100-160 mM magnesium chloride, 100 mM 2-(N-morpholino)ethanesulfonic acid (pH 6.5), 10-20% PEG 3350/PEG 2000 MME, VAPOR DIFFUSION, HANGING DROP, temperature 277K |