2X22

crystal structure of M. tuberculosis InhA inhibited by PT70

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-08-01
Detector	RIGAKU IMAGE PLATE
Spacegroup name	C 2 2 21
Unit cell lengths	89.806, 157.513, 91.229
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	91.290 - 2.100
R-factor	0.17416
Rwork	0.172
R-free	0.21640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b37
RMSD bond length	0.013
RMSD bond angle	1.465
Data reduction software	MOSFLM
Data scaling software	TRUNCATE
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	36.160	2.120
High resolution limit [Å]	2.100	2.100
Rmerge	0.080	0.300
Number of reflections	37379
<I/σ(I)>	16	1.72
Completeness [%]	98.1	89.8
Redundancy	4.41	2.89

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				12-16% (W/V) PEG4000, 1% DMSO, 100MM ADA PH 6.8, 250MM AMMONIUM ACETATE