8RP3

Alpha-Methylacyl-CoA racemase from Mycobacterium tuberculosis (H126A 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	2022-11-24
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9762
Spacegroup name	C 1 2 1
Unit cell lengths	181.106, 79.153, 59.103
Unit cell angles	90.00, 91.66, 90.00

Refinement procedure

Resolution	90.515 - 2.450
Rwork	0.188
R-free	0.26180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.645
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	90.520	90.520	2.550
High resolution limit [Å]	2.450	8.830	2.450
Rmerge	0.368	0.055	3.093
Rmeas	0.434	0.064	3.731
Rpim	0.228	0.033	2.066
Number of reflections	30851	697	3454
<I/σ(I)>	4.9
Completeness [%]	100.0
Redundancy	6.9	6.8	6.1
CC(1/2)	0.982	0.997	0.278

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING 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)