9BK3

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 (R-enantiomer, orthorhombic 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 21 21 21
Unit cell lengths	70.077, 103.698, 189.506
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.380 - 2.400
R-factor	0.2318
Rwork	0.229
R-free	0.29010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.001
RMSD bond angle	0.411
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]	49.510	2.470
High resolution limit [Å]	2.400	2.400
Rmerge	0.099	1.702
Rmeas	0.103	1.776
Rpim	0.028	0.501
Total number of observations	739694	55106
Number of reflections	54912	4452
<I/σ(I)>	16.4	1.5
Completeness [%]	100.0
Redundancy	13.5	12.4
CC(1/2)	0.999	0.663

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	Index HT C9: 1.1 M sodium malonate, 0.1 M HEPES pH 7.5, 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-1912, Cryo: 3.4 M sodium malonate pH 7.5.