7OZM

Crystal Structure of mtbMGL K74A (Closed Cap Conformation)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0723
Spacegroup name	P 2 21 21
Unit cell lengths	40.500, 82.240, 90.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.770 - 2.150
R-factor	0.2005
Rwork	0.195
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6eic
RMSD bond length	0.007
RMSD bond angle	0.858
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.770	2.230
High resolution limit [Å]	2.150	2.150
Rmerge	0.142	0.752
Rmeas	0.167	0.889
Rpim	0.086	0.462
Number of reflections	16663	1655
<I/σ(I)>	7.27	1.43
Completeness [%]	97.2	97.93
Redundancy	3.3	3.3
CC(1/2)	0.991	0.578

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	15 % 2-propanol, 24 % PEG 3350, 100 mM Tris-HCl pH 8.5, 10 mg/ml protein