1NR6
MICROSOMAL CYTOCHROME P450 2C5/3LVDH COMPLEX WITH DICLOFENAC
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 | 2001-06-03 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.965 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 73.940, 130.020, 172.780 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.100 |
R-factor | 0.231 |
Rwork | 0.231 |
R-free | 0.26800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1n6b |
RMSD bond length | 0.008 |
RMSD bond angle | 1.340 |
Data reduction software | MOSFLM |
Data scaling software | CCP4 ((SCALA)) |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.150 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.072 | 0.565 |
Total number of observations | 185186 * | |
Number of reflections | 48402 | |
<I/σ(I)> | 13.4 | 1.7 |
Completeness [%] | 99.1 | 98.5 |
Redundancy | 3.8 | 2.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Vapor diffusion, hanging drop * | 7.4 * | 24 * | AMMONIUM SULFATE, CYMAL5, pH 7.0, VAPOR DIFFUSION, temperature 298K |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | protein | 0.24 (mM) | |
10 | 1 | drop | dithiothreitol | 0.08 (mM) | |
11 | 1 | drop | glycerol | 8 (%) | |
12 | 1 | reservoir | ammonium sulfate | 2.2 (M) | |
13 | 1 | reservoir | HEPES | 0.1 (M) | pH7.8 |
14 | 1 | reservoir | PEG400 | 1 (%) | |
2 | 1 | drop | diclofenac | 0.24 (mM) | |
3 | 1 | drop | CYMAL-5 detergent | 2.4 (mM) | |
4 | 1 | drop | ammonium sulfate | 1.1 (M) | |
5 | 1 | drop | HEPES | 0.05 (M) | pH7.8 |
6 | 1 | drop | PEG400 | 0.5 (%) | |
7 | 1 | drop | potassium phosphate | 20 (mM) | pH7.4 |
8 | 1 | drop | 200 (mM) | ||
9 | 1 | drop | EDTA | 0.4 (mM) |