7P0Y

Crystal Structure of mtbMGL K74A (Substrate Analog Complex)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	P 21 2 21
Unit cell lengths	74.690, 82.603, 93.780
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.780 - 2.250
R-factor	0.2564
Rwork	0.253
R-free	0.29510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6eic
RMSD bond length	0.003
RMSD bond angle	0.607
Data reduction software	DIALS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.780	2.330
High resolution limit [Å]	2.250	2.250
Rmerge	0.149	0.720
Rmeas	0.165	0.802
Rpim	0.071	0.350
Number of reflections	28192	2766
<I/σ(I)>	20.99	1.19
Completeness [%]	99.7	99.5
Redundancy	5.2	5.1
CC(1/2)	0.990	0.770

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	30 % PEG300, 125 mM Calcium acetate, 100 mM Tris-HCl pH 8.5, 10 mg/ml protein