8RP5

Alpha-Methylacyl-CoA racemase from Mycobacterium tuberculosis (E241A mutant)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-28
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9762
Spacegroup name	C 1 2 1
Unit cell lengths	180.619, 78.989, 58.923
Unit cell angles	90.00, 92.19, 90.00

Refinement procedure

Resolution	90.244 - 1.850
Rwork	0.193
R-free	0.23630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.323
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	90.244	90.240	1.890
High resolution limit [Å]	1.850	9.060	1.850
Rmerge	0.128	0.025	1.823
Rmeas	0.152	0.029	2.156
Rpim	0.081	0.015	1.142
Number of reflections	70688	4318	30079
<I/σ(I)>	8.2
Completeness [%]	100.0
Redundancy	6.8	6.7	6.9
CC(1/2)	0.998	0.999	0.500

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295.15	0.03 M magnesium chloride hexahydrate, 0.03 M calcium chloride dihydrate, 20 % (v/v) ethylene glycol, 10 % (w/v) PEG 8000, 0.1 M sodium HEPES-MOPS, pH 7.5