9BT3

Crystal structure of Chorismate Mutase from Mycobacterium tuberculosis in complex with the cyclic peptide inhibitor L2.1 (triclinic 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	2023-02-10
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9795
Spacegroup name	P 1
Unit cell lengths	58.940, 73.401, 117.862
Unit cell angles	74.75, 82.21, 77.39

Refinement procedure

Resolution	38.720 - 2.500
R-factor	0.2308
Rwork	0.229
R-free	0.27470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.009
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]	113.320	2.560
High resolution limit [Å]	2.500	2.500
Rmerge	0.186	1.282
Rmeas	0.219	1.503
Rpim	0.115	0.779
Total number of observations	222497	17014
Number of reflections	63077	4671
<I/σ(I)>	5.7	1.2
Completeness [%]	98.3
Redundancy	3.5	3.6
CC(1/2)	0.986	0.475

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: 2.5M lithium sulfate.