6UDM
Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) ICT-2726
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 | 2018-04-08 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 241.281, 241.281, 125.298 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 39.640 - 3.075 |
R-factor | 0.2094 |
Rwork | 0.209 |
R-free | 0.22050 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4i8v |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.640 | 39.640 | 3.140 |
High resolution limit [Å] | 3.070 | 15.370 | 3.070 |
Rmerge | 0.164 | 0.065 | 1.841 |
Rmeas | 0.173 | 0.069 | 1.952 |
Rpim | 0.054 | 0.022 | 0.631 |
Number of reflections | 77258 | 647 | 3944 |
<I/σ(I)> | 9.7 | 18.6 | 1.6 |
Completeness [%] | 99.0 | 94.5 | 85.6 |
Redundancy | 10.1 | 9.9 | 8.9 |
CC(1/2) | 0.997 | 0.997 | 0.518 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 0.16 M sodium phosphate dibasic, 16% w/v PEG3350, 1.8 mM n-decyl-B-D-maltoside |