4WEC
Crystal structure of a Short chain dehydrogenase from Mycobacterium smegmatis
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-09-18 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9774 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 68.900, 96.640, 81.540 |
Unit cell angles | 90.00, 101.94, 90.00 |
Refinement procedure
Resolution | 41.330 - 1.550 |
R-factor | 0.1667 |
Rwork | 0.165 |
R-free | 0.19610 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1iy8 modified with CCP4 program CHAINSAW |
RMSD bond length | 0.009 |
RMSD bond angle | 1.070 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (3.15) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.590 | |
High resolution limit [Å] | 1.550 | 6.930 | 1.550 |
Rmerge | 0.051 | 0.017 | 0.488 |
Rmeas | 0.060 | 0.020 | 0.571 |
Total number of observations | 546099 | ||
Number of reflections | 147821 | 1668 | 10777 |
<I/σ(I)> | 17.16 | 53.22 | 2.98 |
Completeness [%] | 97.7 | 94.8 | 96.5 |
Redundancy | 3.7 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 290 | EmeraldBio JCSG+ screen E9: 1.6 M Magnesium sulfate, 0.1 M MES pH 6.5; MysmA.00391.b.A1.PS00660 at 21.3mg/ml; cryo: 25% ethylene glycol; tray 236637e9, puck vsr8-15 |