5MYM

Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound GSK2032710A at 2.28A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 1 2 1
Unit cell lengths	86.622, 56.481, 98.188
Unit cell angles	90.00, 90.01, 90.00

Refinement procedure

Resolution	98.188 - 2.280
R-factor	0.1776
Rwork	0.175
R-free	0.22710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t56
RMSD bond length	0.008
RMSD bond angle	0.985
Data reduction software	XDS
Data scaling software	SCALA (0.5.15)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	98.190	98.190	2.400
High resolution limit [Å]	2.280	7.200	2.280
Rmerge	0.069	0.024	0.551
Rmeas	0.082	0.029	0.656
Rpim	0.044	0.016	0.352
Total number of observations	146825
Number of reflections	43150
<I/σ(I)>	12.1
Completeness [%]	98.7	97.8	98.5
Redundancy	3.4	3.2	3.4
CC(1/2)	0.998	0.999	0.756

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.02M Sodium/potassium phosphate 20% w/v PEG 3350