8JDQ

Crystal structure of H405A mLDHD in complex with D-2-hydroxyisocaproic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-01-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9792
Spacegroup name	I 2 2 2
Unit cell lengths	81.320, 103.010, 122.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.620 - 1.390
R-factor	0.1731
Rwork	0.172
R-free	0.18960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.032
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.910	1.430
High resolution limit [Å]	1.390	1.390
Rmerge	0.039	0.824
Rmeas	0.041	0.908
Rpim	0.012	0.365
Total number of observations	1137949	29537
Number of reflections	97883	5175
<I/σ(I)>	28.4	1.7
Completeness [%]	94.9
Redundancy	11.6	5.7
CC(1/2)	1.000	0.657

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		289	4.0 M sodium formate