3PGX
Crystal structure of a putative carveol dehydrogenase from Mycobacterium paratuberculosis bound to nicotinamide adenine dinucleotide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.3 |
Synchrotron site | ALS |
Beamline | 5.0.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-10-18 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97946 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 130.030, 57.920, 131.740 |
Unit cell angles | 90.00, 91.35, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.850 |
R-factor | 0.1471 |
Rwork | 0.145 |
R-free | 0.19490 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3oec |
RMSD bond length | 0.015 |
RMSD bond angle | 1.484 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER (2.1.4) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.900 | |
High resolution limit [Å] | 1.850 | 8.270 | 1.850 |
Rmerge | 0.093 | 0.024 | 0.471 |
Number of reflections | 82274 | 987 | 5976 |
<I/σ(I)> | 14.15 | 34.5 | 3.6 |
Completeness [%] | 97.9 | 97.6 | 97 |
Redundancy | 4.6 | 4.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 289 | protein at 23.8 mg/mL in 20 mM Hepes pH 7, 300 mM NaCl, 5% glycerol, DTT, 0.2 M MgCl2, 0.1 M Bis Tris, 25% PEG 3350 with 25% ethylene glycol as cryo-protectant, VAPOR DIFFUSION, SITTING DROP, temperature 289K |