8JDP

Crystal structure of H405A mLDHD in complex with D-2-hydroxyisovaleric 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	81.820, 102.530, 122.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.810 - 1.600
R-factor	0.1723
Rwork	0.172
R-free	0.18540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.958
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.18.2_3874: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.370	1.640
High resolution limit [Å]	1.600	1.600
Rmerge	0.062	0.436
Rmeas	0.065	0.479
Rpim	0.018	0.187
Total number of observations	788985	27145
Number of reflections	67254	4302
<I/σ(I)>	26.3	6.1
Completeness [%]	98.5
Redundancy	11.7	6.3
CC(1/2)	0.998	0.843

Crystallization Conditions

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