9RZ7

Alpha-Methylacyl-CoA racemase from Mycobacterium tuberculosis in complex with 2-(3-(2-(3-Trifluoromethylphenyl)ethoxy)phenylthiol)propanoyl-CoA

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-25
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.953731
Spacegroup name	I 4 2 2
Unit cell lengths	276.622, 276.622, 390.752
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	225.774 - 2.250
Rwork	0.209
R-free	0.25060
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.651
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.88))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	225.774	225.770	2.290
High resolution limit [Å]	2.250	12.320	2.250
Rmerge	0.291		4.553
Rpim	0.056		0.865
Number of reflections	352301	2391	17302
<I/σ(I)>	9.7		0.8
Completeness [%]	100.0
Redundancy	27.7
CC(1/2)	0.997	0.993	0.476

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	295.15	4 M ammonium acetate, 0.1 M Bis-Trispropane, pH 7.0