8JDB

Crystal structure of H405A mLDHD in complex with D-2-hydroxyoctanoic 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	81.064, 103.112, 122.104
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.770 - 1.750
R-factor	0.1598
Rwork	0.159
R-free	0.18160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.016
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	1.810
High resolution limit [Å]	1.750	3.770	1.750
Rmerge	0.060	0.037	0.280
Rmeas	0.062	0.038	0.291
Rpim	0.017	0.011	0.079
Total number of observations	679102
Number of reflections	51748	5413	5088
<I/σ(I)>	7.4
Completeness [%]	100.0	100	100
Redundancy	13.1	12.4	13.3
CC(1/2)	1.000	0.999	0.981

Crystallization Conditions

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