4K6F
X-ray crystal structure of a putative Acetoacetyl-CoA reductase from Burkholderia cenocepacia bound to the co-factor NADP
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-G |
Synchrotron site | APS |
Beamline | 21-ID-G |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-04-03 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.97856 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 66.740, 101.330, 134.560 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.460 - 1.500 |
R-factor | 0.1676 |
Rwork | 0.165 |
R-free | 0.21260 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4k6c |
RMSD bond length | 0.009 |
RMSD bond angle | 1.409 |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.415 | 1.540 | |
High resolution limit [Å] | 1.500 | 6.710 | 1.500 |
Rmerge | 0.063 | 0.023 | 0.546 |
Number of reflections | 145003 | 1764 | 10555 |
<I/σ(I)> | 19.78 | 56.1 | 3.71 |
Completeness [%] | 99.1 | 97.2 | 98.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 289 | JCSG+ G4: 0.1 M TRIS-HCl, 200 mM trimethylamine N-oxide, 20% PEG 2000 MME , pH 8.50, VAPOR DIFFUSION, SITTING DROP, temperature 289K |