7S91

Structure of the malate racemase mar2 apoprotein from Thermoanaerobacterium thermosaccharolyticum at 2.25 angstroms resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2020-09-15
Detector	RAYONIX MX300-HS
Wavelength(s)	0.97872
Spacegroup name	I 2 2 2
Unit cell lengths	72.460, 100.450, 132.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.380 - 2.250
R-factor	0.2076
Rwork	0.206
R-free	0.23950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6d6z
RMSD bond length	0.008
RMSD bond angle	1.035
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.18.2-3874-000)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.380	2.370
High resolution limit [Å]	2.250	2.250
Rmerge	0.114	0.844
Rmeas	0.131
Rpim	0.063	0.475
Number of reflections	23233	3344
<I/σ(I)>	7.3	1.7
Completeness [%]	99.9	100
Redundancy	4	4.1
CC(1/2)	0.994	0.549

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	294	100 mM HEPES (pH 8.0), 200 mM NaCl, 30% PEG 3350. The crystal was cryo protected in a solution containing 100 mM HEPES (pH 8.0), 200 mM NaCl, and 35% PEG 3350