8TFG

1.88A CRYSTAL STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS TOPOISOMERASE I

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	64.371, 92.876, 139.931
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.490 - 1.880
R-factor	0.1796
Rwork	0.178
R-free	0.21750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5d5h
RMSD bond length	0.015
RMSD bond angle	1.257
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.910
High resolution limit [Å]	1.880	1.880
Rmerge	0.067	1.137
Rmeas	0.075	1.296
Rpim	0.033	0.612
Number of reflections	68509	3289
<I/σ(I)>	24.9	1.2
Completeness [%]	99.5	96.6
Redundancy	4.8	4.2
CC(1/2)	0.996	0.501

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	0.2M Sodium Malonate, 20% (w/v) PEG3350