6P44
Crystal Structure of Ketosteroid Isomerase D38N mutant from Mycobacterium hassiacum (mhKSI) bound to 3,4-dinitrophenol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-02-13 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.8856 |
Spacegroup name | P 41 3 2 |
Unit cell lengths | 116.193, 116.193, 116.193 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.731 - 1.251 |
R-factor | 0.1541 |
Rwork | 0.153 |
R-free | 0.17930 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6p3l |
RMSD bond length | 0.006 |
RMSD bond angle | 0.855 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 38.731 | 38.731 | 1.280 |
High resolution limit [Å] | 1.250 | 5.590 | 1.250 |
Rmerge | 0.212 | 0.036 | 5.989 |
Rmeas | 0.213 | 0.037 | 6.029 |
Total number of observations | 5745249 | ||
Number of reflections | 74115 | 980 | 5378 |
<I/σ(I)> | 20.38 | 132.2 | 0.55 |
Completeness [%] | 100.0 | 99.5 | 99.9 |
Redundancy | 77.518 | 74.634 | 76.375 |
CC(1/2) | 1.000 | 1.000 | 0.332 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 295 | 1.4 to 2 M ammonium sulfate, 10 mM potassium phosphate |