9BK2
Crystal structure of Lactate dehydrogenase in complex with 4-((4-(1-methyl-1H-imidazole-2-carbonyl)phenyl)amino)-4-oxo-2-(4-(trifluoromethyl)phenyl)butanoic acid (S-enantiomer, monoclinic P form)
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 19-ID |
Synchrotron site | NSLS-II |
Beamline | 19-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2023-03-05 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.9795 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 74.282, 99.240, 82.657 |
Unit cell angles | 90.00, 98.69, 90.00 |
Refinement procedure
Resolution | 40.850 - 1.850 |
R-factor | 0.156 |
Rwork | 0.154 |
R-free | 0.19170 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 0.761 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | PHENIX (1.20.1_4487) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.620 | 1.880 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.122 | 1.329 |
Rmeas | 0.133 | 1.442 |
Rpim | 0.052 | 0.554 |
Total number of observations | 651215 | 33109 |
Number of reflections | 100987 | 4975 |
<I/σ(I)> | 9.4 | 1.5 |
Completeness [%] | 100.0 | |
Redundancy | 6.4 | 6.7 |
CC(1/2) | 0.997 | 0.629 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | Index HT C9: 1.1 M sodium malonate, 0.1 M HEPES pH 7.0, 0.5 %v/v Jeffamine ED-2001, LDHA at 11.9 mg/mL. 2mM inhibitor added prior to crystallization. plate Anne-clover-6, A2. Puck: PSL-1914, Cryo: 3.4 M sodium malonate pH 7.5. |