5CPF

Compensation of the effect of isoleucine to alanine mutation by designed inhibition in the InhA enzyme

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	2011-09-23
Detector	ADSC QUANTUM 315
Wavelength(s)	1.1
Spacegroup name	P 21 21 21
Unit cell lengths	92.010, 97.556, 184.711
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.778 - 3.409
R-factor	0.1854
Rwork	0.182
R-free	0.24980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2aq8
RMSD bond length	0.009
RMSD bond angle	1.374
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.7.2_869)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	3.400
Rmerge	0.151
Number of reflections	23298
<I/σ(I)>	14
Completeness [%]	100.0
Redundancy	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	Sodium Malonate, PEG 3350