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.