6SBU
X-ray Structure of Human LDHA with an Allosteric Inhibitor (Compound 3)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-04-09 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.975656 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 78.445, 143.853, 311.225 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 48.800 - 2.910 |
R-factor | 0.20848 |
Rwork | 0.207 |
R-free | 0.24447 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4l4r |
RMSD bond length | 0.006 |
RMSD bond angle | 1.444 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER (2.5.6) |
Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 3.090 |
High resolution limit [Å] | 2.910 | 2.910 |
Rmeas | 0.156 | 1.078 |
Number of reflections | 77153 | 12009 |
<I/σ(I)> | 9.14 | 1.85 |
Completeness [%] | 99.0 | 96.9 |
Redundancy | 4.4 | 4.6 |
CC(1/2) | 0.995 | 0.773 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1 M HEPES pH 7.5-7.7, 4-8% PEG 8000, 20% ethylene glycol, and 10% acetonitrile |