4QCK
Crystal structure of 3-ketosteroid-9-alpha-hydroxylase (KshA) from M. tuberculosis in complex with 4-androstene-3,17-dione
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08B1-1 |
Synchrotron site | CLSI |
Beamline | 08B1-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-02-24 |
Detector | RAYONIX MX300HE |
Wavelength(s) | 0.92 |
Spacegroup name | P 3 2 1 |
Unit cell lengths | 115.800, 115.800, 80.810 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 47.070 - 2.460 |
R-factor | 0.1799 |
Rwork | 0.177 |
R-free | 0.23530 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.264 |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0071) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.066 | 2.520 | |
High resolution limit [Å] | 2.460 | 11.000 | 2.460 |
Rmerge | 0.153 | 0.018 | 0.018 |
Number of reflections | 23062 | 300 | 1688 |
<I/σ(I)> | 13.77 | 43.36 | 1.61 |
Completeness [%] | 100.0 | 98 | 99.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 294 | 500 mM NaH2PO4, 125 mM K2HPO4, 4% PEG- 1000, 20 mM Tris, 100 mM phosphate-citrate, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K |