8JDU

Crystal structure of mLDHD in complex with 2-ketovaleric acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-04-17
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.9792
Spacegroup name	I 2 2 2
Unit cell lengths	81.727, 102.960, 122.278
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.570 - 1.670
R-factor	0.1812
Rwork	0.180
R-free	0.19880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.081
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]	64.010	1.760
High resolution limit [Å]	1.670	1.670
Rmerge	0.047	0.611
Rmeas	0.051	0.670
Rpim	0.018	0.269
Total number of observations	467811	49737
Number of reflections	60435	8660
<I/σ(I)>	22	2.9
Completeness [%]	99.9
Redundancy	7.7	5.7
CC(1/2)	0.999	0.844

Crystallization Conditions

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