4QDD
Crystal structure of 3-ketosteroid-9-alpha-hydroxylase 5 (KshA5) from R. rhodochrous in complex with 1,4-30Q-CoA
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) | 0.98 |
Spacegroup name | P 63 |
Unit cell lengths | 163.170, 163.170, 47.140 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 53.410 - 2.600 |
R-factor | 0.2265 |
Rwork | 0.225 |
R-free | 0.25600 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 0.966 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0071) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 141.309 | 53.410 | 2.740 |
High resolution limit [Å] | 2.600 | 8.220 | 2.600 |
Rmerge | 0.013 | 0.013 | |
Total number of observations | 4981 | 20299 | |
Number of reflections | 22485 | ||
<I/σ(I)> | 7.1 | 14.8 | 0.6 |
Completeness [%] | 100.0 | 99.7 | 100 |
Redundancy | 6.7 | 6.5 | 6.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.2 | 294 | 0.5 M NaH2PO4, 0.125 M K2HPO4, 4% PEG-1000, 20 mM Tris, 0.1 mM phosphate-citrate, pH 4.2, VAPOR DIFFUSION, HANGING DROP, temperature 294K |