9DC8

Mtb GuaB dCBS in complex with inhibitor G1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.18057
Spacegroup name	I 4
Unit cell lengths	89.586, 89.586, 85.905
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.790 - 1.600
R-factor	0.1469
Rwork	0.145
R-free	0.18920
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.922
Data reduction software	XDS
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.18.2-3874_final)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.790	1.210
High resolution limit [Å]	1.190	1.190
Rmerge	0.067	4.811
Rmeas	0.073	6.590
Rpim	0.030	4.477
Total number of observations	569406
Number of reflections	98857	2342
<I/σ(I)>	12.1
Completeness [%]	90.5
Redundancy	5.8	1.5
CC(1/2)	1.000	0.010

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	0.1 M HEPES pH 7.5, 20% isopropanol, 10% PEG 4000