8JDV

Crystal structure of mLDHD in complex with 2-ketohexanoic 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	82.782, 101.403, 124.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.470 - 1.960
R-factor	0.1704
Rwork	0.168
R-free	0.20510
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.083
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	2.020
High resolution limit [Å]	1.950	4.200	1.950
Rmerge	0.138	0.059	0.797
Rmeas	0.144	0.062	0.829
Rpim	0.040	0.018	0.226
Total number of observations	496275
Number of reflections	37866	3976	3716
<I/σ(I)>	3.8
Completeness [%]	100.0	100	100
Redundancy	13.1	12.4	13.1
CC(1/2)	0.992	0.997	0.933

Crystallization Conditions

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