8JDR

Crystal structure of H405A mLDHD in complex with D-2-hydroxy-3-methyl-valeric acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0385
Spacegroup name	I 2 2 2
Unit cell lengths	82.471, 101.703, 123.546
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.300 - 1.640
R-factor	0.1638
Rwork	0.163
R-free	0.18020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.058
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.000	35.000	1.680
High resolution limit [Å]	1.620	3.490	1.620
Rmerge	0.054	0.032	0.274
Rmeas	0.056	0.033	0.287
Rpim	0.016	0.009	0.086
Number of reflections	63606	6866	4197
<I/σ(I)>	7.3
Completeness [%]	96.5	100	64.3
Redundancy	13	12.6	10.8
CC(1/2)	1.000	0.999	0.977

Crystallization Conditions

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