9BT6

Crystal structure of Chorismate Mutase from Mycobacterium tuberculosis in complex with the cyclic peptide inhibitor L2.1 (monoclinic P form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-27
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	58.453, 120.339, 143.403
Unit cell angles	90.00, 95.32, 90.00

Refinement procedure

Resolution	142.790 - 2.800
R-factor	0.2118
Rwork	0.210
R-free	0.24960
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.721
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	142.790	2.870
High resolution limit [Å]	2.800	2.800
Rmerge	0.258	1.742
Rmeas	0.280	1.887
Rpim	0.109	0.720
Total number of observations	295276	24152
Number of reflections	45352	3557
<I/σ(I)>	7	1.3
Completeness [%]	93.0
Redundancy	6.5	6.8
CC(1/2)	0.990	0.488

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	JCSG+ E9: 1.6 M magnesium sulfate, 100 mM MES pH 6.5, chorismate mutase at 10 mg/mL. plate 12876, well E9 drop 2. Puck: PSL-0601, Cryo: 80% crystallant and 20% glycerol .