6DWN
Structure of Human Cytochrome P450 1A1 with Erlotinib
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-04-06 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 64.855, 195.078, 238.013 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.980 - 3.000 |
R-factor | 0.2417 |
Rwork | 0.241 |
R-free | 0.26100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4i8v |
RMSD bond length | 0.004 |
RMSD bond angle | 0.589 |
Data reduction software | XDS |
Data scaling software | Aimless (0.6.3) |
Phasing software | PHASER (2.6.0) |
Refinement software | PHENIX (1.13_2998) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.020 | 3.070 |
High resolution limit [Å] | 2.990 | 2.990 |
Rpim | 0.053 | 0.755 |
Number of reflections | 61715 | 4346 |
<I/σ(I)> | 9.6 | 1.3 |
Completeness [%] | 99.6 | 96.1 |
Redundancy | 6.6 | 5.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 0.2 M potassium phosphate dibasic, 20% PEG3350, 10% glycerol, 0.5% n-dodecyl-N,N-dimethylamine-N-oxide |