6UDL
Structure of Human Cytochrome P450 1A1 with Duocarmycin Prodrug (S) ICT-2700
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2018-11-27 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 0.9786 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 65.371, 196.147, 237.222 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.799 - 2.850 |
R-factor | 0.2391 |
Rwork | 0.238 |
R-free | 0.28670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4i8v |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.900 |
High resolution limit [Å] | 2.850 | 2.850 |
Rpim | 0.080 | 0.942 |
Number of reflections | 72081 | 3422 |
<I/σ(I)> | 28 | 2.1 |
Completeness [%] | 99.8 | |
Redundancy | 7.1 | 5.2 |
CC(1/2) | 0.990 | 0.322 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 277.15 | 0.18 M sodium phosphate dibasic, 18% PEG3350, 5 mM (S)-O-methyl-serine dodecylamide hydrochloride |