9S3Y

Crystal structure of ancestral (Methanococcaceae/A19) Malate dehydrogenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-28
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.87313
Spacegroup name	I 41 2 2
Unit cell lengths	189.500, 189.500, 143.020
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.960 - 2.050
R-factor	0.1697
Rwork	0.168
R-free	0.19500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.658
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.100
High resolution limit [Å]	2.050	2.050
Rmerge	0.149	1.070
Rmeas	0.173	1.240
Number of reflections	149702	11126
<I/σ(I)>	8.04	1.54
Completeness [%]	95.9	96.2
Redundancy	3.86
CC(1/2)	0.991	0.384

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	293.15	2.7-2.9M sodium malonate