4JQ4
AKR1C2 complex with indomethacin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-09-29 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9537 |
Spacegroup name | H 3 2 |
Unit cell lengths | 142.454, 142.454, 206.388 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 19.700 - 1.520 |
R-factor | 0.2001 |
Rwork | 0.197 |
R-free | 0.25138 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | inhouse unliganded |
RMSD bond length | 0.021 |
RMSD bond angle | 2.259 |
Data reduction software | XDS |
Data scaling software | SCALA |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 19.700 | 1.550 |
High resolution limit [Å] | 1.520 | 1.520 |
Number of reflections | 121432 | |
Completeness [%] | 99.5 | 91.9 |
Redundancy | 34 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 291 | 20% PEG 3350, 0.2 M diammonium-L-tartrate , VAPOR DIFFUSION, SITTING DROP, temperature 291K |