6BAX
Lactate Dehydrogenase in complex with inhibitor 6-(3-aminophenyl)-3-((2-chlorophenyl)thio)-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 110 |
Detector technology | CCD |
Collection date | 2012-06-13 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 78.541, 81.493, 103.532 |
Unit cell angles | 90.00, 98.55, 90.00 |
Refinement procedure
Resolution | 37.860 - 2.050 |
R-factor | 0.19 |
Rwork | 0.190 |
R-free | 0.20900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1i10 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.030 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.6) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.120 |
High resolution limit [Å] | 2.050 | 2.050 |
Number of reflections | 81856 | 8203 |
<I/σ(I)> | 10.2 | 1.9 |
Completeness [%] | 98.9 | 99.5 |
Redundancy | 3.3 | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 291 | PEG3350, sodium malonate |