6D6Z

Structure of the malate racemase apoprotein from Thermoanaerobacterium thermosaccharolyticum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-22
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.078
Spacegroup name	I 2 2 2
Unit cell lengths	72.764, 102.453, 133.953
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.933 - 2.380
R-factor	0.1857
Rwork	0.183
R-free	0.23860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5huq
Data reduction software	XDS
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (dev-3092)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.410	44.410	2.460
High resolution limit [Å]	2.380	8.890	2.380
Rmerge	0.125	0.045	0.999
Rmeas	0.132	0.047	1.056
Rpim	0.042	0.015	0.337
Total number of observations	199614
Number of reflections	20224	447	1910
<I/σ(I)>	12.3
Completeness [%]	98.3	99.2	89.7
Redundancy	9.9	8.8	9.4
CC(1/2)	0.998	0.999	0.844

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	294.15	2 ul ~12 mg/ml LarA (100 mM Tris-HCl pH 7.5, 300 mM NaCl) mixed with 1 ul of reservoir solution. Sitting drop reservoir contained 100 ul of (NH4)2SO4 0.2M, Bis-Tris pH 5.5 0.1M, 25% w/v Polyethylene glycol 3,350. The crystal was soaked for about two minutes in (NH4)2SO4 0.15M, Bis-Tris pH 5.5 0.075M, 32% w/v Polyethylene glycol 3,350.