3SX2
Crystal structure of a putative 3-ketoacyl-(acyl-carrier-protein) reductase from Mycobacterium paratuberculosis in complex with NAD
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 | 2010-12-21 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.976484 |
| Spacegroup name | P 1 |
| Unit cell lengths | 64.460, 70.760, 125.680 |
| Unit cell angles | 97.01, 93.92, 86.91 |
Refinement procedure
| Resolution | 20.000 - 1.500 |
| R-factor | 0.141 |
| Rwork | 0.140 |
| R-free | 0.15900 |
| Structure solution method | MR |
| Starting model (for MR) | 3oec modified with CCP4 program CHAINSAW |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.711 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0110) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.540 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.039 | 0.304 |
| Number of reflections | 333445 | |
| <I/σ(I)> | 21.04 | 4.1 |
| Completeness [%] | 94.8 | 90.3 |
| Redundancy | 3.8 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 290 | EBS JCSG+ SCREEN D5 OPTIMIZED TO: 100MM HEPES PH 6.5, 70% MPD; MYPAA.01326.D.A1 PW29473 AT 23MG/ ML, VAPOR DIFFUSION, SITTING DROP, temperature 290K |
