5F1J

Structure of Transcriptional Regulatory Repressor Protein - EthR from Mycobacterium Tuberculosis in complex with compound 1 at 1.63A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	CCD
Collection date	2010-04-30
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 41 21 2
Unit cell lengths	121.810, 121.810, 33.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.780 - 1.631
R-factor	0.1982
Rwork	0.197
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t56
RMSD bond length	0.030
RMSD bond angle	2.273
Data reduction software	xia2
Data scaling software	SCALA (3.3.15)
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.066	43.066	1.670
High resolution limit [Å]	1.631	7.290	1.630
Rmerge		0.036	0.700
Rmeas	0.070
Rpim	0.019	0.012	0.259
Total number of observations	424257	4750	20912
Number of reflections	32327
<I/σ(I)>	23	49.2	2.9
Completeness [%]	99.8	98.6	99.8
Redundancy	13.1	10.7	8.9

Crystallization Conditions

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