5U1P
Crystal structure of NADP-dependent carbonyl reductase from Burkholderia multivorans in complex with NADP
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-07-05 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.97872 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 53.340, 90.310, 50.910 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.539 - 1.900 |
R-factor | 0.1531 |
Rwork | 0.149 |
R-free | 0.18810 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5idq |
RMSD bond length | 0.006 |
RMSD bond angle | 0.827 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | PHENIX ((1.11.1_2575)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.950 |
High resolution limit [Å] | 1.900 | 8.500 | 1.900 |
Rmerge | 0.050 | 0.023 | 0.539 |
Number of reflections | 19862 | ||
<I/σ(I)> | 23.01 | 58.12 | 3.52 |
Completeness [%] | 99.2 | 86 | 100 |
Redundancy | 6.1 | ||
CC(1/2) | 0.999 | 0.999 | 0.884 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 290 | MORPHEUS A10: 10% w/v PEG 8000, 20% v/v EG, 30mM MgCl2, 20mM, CaCl2, 100mM bicene/Trizma base pH 8.5, 4mM NADP; protein conc. 23.4mg/mL, direct cryo, puck/pin gdy5-3 |