8Q3C

Structure of Selenomonas ruminantium lactate dehydrogenase I85R mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM07
Synchrotron site	ESRF
Beamline	BM07
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979507
Spacegroup name	P 21 21 21
Unit cell lengths	72.290, 129.660, 133.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.810 - 3.100
R-factor	0.2596
Rwork	0.258
R-free	0.28750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.434
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.810	2.850
High resolution limit [Å]	2.780	2.780
Rmeas	0.140
Rpim	0.035	0.619
Number of reflections	60734	4430
<I/σ(I)>	10.12	0.36
Completeness [%]	99.5	98.5
Redundancy	7.05	6.35
CC(1/2)	0.990	0.117

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M BisTris propane pH 7.5, 0.2 M NaNO3, 16 to 26 % PEG 3,350 (optimized from Molecular Dimensions PACT screen, condition 77).