8JDO

Crystal structure of H405A mLDHD in complex with D-2-hydroxyhexanoic 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	81.378, 102.945, 122.357
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.880 - 1.720
R-factor	0.1625
Rwork	0.162
R-free	0.18140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.092
Data reduction software	HKL-2000
Data scaling software	EVAL15
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	1.780
High resolution limit [Å]	1.720	3.700	1.720
Rmerge	0.063	0.041	0.312
Rmeas	0.065	0.043	0.324
Rpim	0.018	0.012	0.087
Total number of observations	719432
Number of reflections	54480	5695	5351
<I/σ(I)>	6.1
Completeness [%]	99.7	100	99.2
Redundancy	13.2	12.5	13.6
CC(1/2)	0.997	0.999	0.978

Crystallization Conditions

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