5IOZ

Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with N-(cyclopentylmethyl)cyclopentanecarboxamide at 2.02A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	298
Detector technology	PIXEL
Collection date	2013-12-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97943
Spacegroup name	P 41 21 2
Unit cell lengths	121.830, 121.830, 33.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.460 - 2.020
R-factor	0.1981
Rwork	0.196
R-free	0.23540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t56
RMSD bond length	0.022
RMSD bond angle	1.924
Data reduction software	xia2
Data scaling software	Aimless (0.1.29)
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.610	40.610	2.070
High resolution limit [Å]	2.020	9.030	2.020
Rmerge	0.129	0.040	0.946
Rmeas	0.135
Rpim	0.038
Total number of observations	215947
Number of reflections	17308
<I/σ(I)>	18.2
Completeness [%]	99.8	98.1	99
Redundancy	12.5	8.7	12.1
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	Ammonium sulphate, Glycerol, MES