5CPB

The effect of isoleucine to alanine mutation on InhA enzyme crystallization pattern and inhibition by ligand PT70 (TCU)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-05
Detector	ADSC QUANTUM 315
Wavelength(s)	1.1
Spacegroup name	C 2 2 21
Unit cell lengths	82.319, 100.234, 379.104
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.734 - 1.997
R-factor	0.2024
Rwork	0.200
R-free	0.24770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2b37
RMSD bond length	0.008
RMSD bond angle	1.136
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX (1.7.2_869)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.997
Number of reflections	106047
<I/σ(I)>	24.5
Completeness [%]	99.5
Redundancy	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	Sodium malonate, PEG 3350