3TMZ
Crystal Structure of P450 2B4(H226Y) in complex with Amlodipine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL11-1 |
Synchrotron site | SSRL |
Beamline | BL11-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-12-11 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.98 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 92.995, 92.995, 152.773 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 38.930 - 2.248 |
R-factor | 0.19364 |
Rwork | 0.191 |
R-free | 0.25059 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3mvr |
RMSD bond length | 0.023 |
RMSD bond angle | 2.085 |
Data reduction software | autoXDS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 38.938 | 2.370 |
High resolution limit [Å] | 2.248 | 2.248 |
Rmerge | 0.043 | 0.498 |
Number of reflections | 36346 | |
<I/σ(I)> | 1.5 | |
Completeness [%] | 98.1 | 89.8 |
Redundancy | 6.2 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | 1M K/Na tartarate, 0.1 M Tris, 0.2M Li2SO4, pH 7, VAPOR DIFFUSION, SITTING DROP, temperature 291K |