5TJY
Structure of 4-Hydroxy-tetrahydrodipicolinate Reductase from Mycobacterium tuberculosis with 2,6 Pyridine Dicarboxylic Acid and NADH
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-ID |
Synchrotron site | APS |
Beamline | 19-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-08-10 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1 |
Spacegroup name | P 62 2 2 |
Unit cell lengths | 66.421, 66.421, 249.363 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 40.000 - 2.400 |
R-factor | 0.148 |
Rwork | 0.146 |
R-free | 0.19490 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1c3v |
RMSD bond length | 0.017 |
RMSD bond angle | 1.914 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | HKL-3000 |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.000 | 40.000 | 2.440 |
High resolution limit [Å] | 2.400 | 6.510 | 2.400 |
Rmerge | 0.102 | 0.031 | 0.813 |
Rmeas | 0.105 | ||
Rpim | 0.023 | ||
Total number of observations | 282237 | ||
Number of reflections | 13744 | ||
<I/σ(I)> | 7.3 | ||
Completeness [%] | 99.9 | 99.4 | 100 |
Redundancy | 20.5 | 18.3 | 20.7 |
CC(1/2) | 0.999 | 0.947 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 298 | 50 mM Ammonium Sulfate, 50 mM Bis-Tris pH 6.5, 30% v/v Pentaerythritol ethoxylate (15/4 EO/OH) |