5UHF

Crystal structure of Mycobacterium tuberculosis transcription initiation complex in complex with D-IX336

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	2016-04-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.033
Spacegroup name	P 21 21 21
Unit cell lengths	152.374, 163.460, 197.384
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.504 - 4.345
R-factor	0.2025
Rwork	0.198
R-free	0.26700
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	4.510
High resolution limit [Å]	4.350	9.350	4.350
Rmerge	0.203	0.118
Rmeas	0.212	0.123
Rpim	0.065	0.034	0.428
Total number of observations	395911
Number of reflections	44904
<I/σ(I)>	4.8
Completeness [%]	99.0	99.5	92.8
Redundancy	12.1	12.6	8.5
CC(1/2)		0.993	0.632

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.4	295	50 mM Tris-HCl, pH 8.4, 200 mM KCl, 50 mM MgCl2, and 10% PEG3350