9S3K

Crystal structure of ancestral (Methanocaldococcaceae/A34) Malate dehydrogenase

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	2022-11-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979507
Spacegroup name	P 21 21 21
Unit cell lengths	91.904, 102.990, 129.853
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	80.690 - 2.700
R-factor	0.2009
Rwork	0.199
R-free	0.24890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.811
Data reduction software	AutoProcess
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.691	2.753
High resolution limit [Å]	2.508	2.508
Rmerge	0.385	1.806
Rmeas	0.400	1.882
Rpim	0.110	0.521
Number of reflections	27491	1376
<I/σ(I)>	7.065	1.523
Completeness [%]	92.6
Redundancy	13.1
CC(1/2)	0.991	0.563

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.2M Ammonium citrate dibasic, 24% PEG3350