1PQ2
Crystal Structure of Human Drug Metabolizing Cytochrome P450 2C8
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2002-12-13 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.08 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 105.988, 137.405, 97.322 |
Unit cell angles | 90.00, 112.51, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.700 |
R-factor | 0.248 |
Rwork | 0.248 |
R-free | 0.28400 * |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1n6b |
RMSD bond length | 0.009 * |
RMSD bond angle | 1.600 * |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 * | 2.670 |
High resolution limit [Å] | 2.700 * | 2.600 |
Rmerge | 0.055 * | 0.512 * |
Total number of observations | 79013 * | |
Number of reflections | 34573 * | |
<I/σ(I)> | 10.9 | 1.3 |
Completeness [%] | 97.5 * | 97.9 * |
Redundancy | 2.1 | 2.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 24 * | ETHANOL, PEG 4000, HEPES, SODIUM CHLORIDE, CYMAL-6 , pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | reservoir | CYMAL-6 detergent | 1.12 (mM) | |
10 | 1 | drop | HEPES | 100 (mM) | pH7.5 |
11 | 1 | drop | ethanol | 15 (%) | |
12 | 1 | drop | PEG4000 | 10 (%) | |
2 | 1 | reservoir | potassium phosphate | 40 (mM) | pH7.4 |
3 | 1 | reservoir | 400 (mM) | ||
4 | 1 | reservoir | EDTA | 0.8 (mM) | |
5 | 1 | reservoir | dithiothreitol | 0.16 (mM) | |
6 | 1 | reservoir | glycerol | 16 (%) | |
7 | 1 | reservoir | HEPES | 100 (mM) | pH7.5 |
8 | 1 | reservoir | ethanol | 15 (%) | |
9 | 1 | reservoir | PEG4000 | 10 (%) |