5IAO

Structure and mapping of spontaneous mutational sites of PyrR from Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-13
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	142.836, 127.770, 90.777
Unit cell angles	90.00, 90.38, 90.00

Refinement procedure

Resolution	42.240 - 2.598
R-factor	0.1969
Rwork	0.195
R-free	0.23760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1w30
RMSD bond length	0.005
RMSD bond angle	0.860
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.240	2.691
High resolution limit [Å]	2.598	2.598
Rmerge	0.138
Number of reflections	188352
<I/σ(I)>	7.7
Completeness [%]	99.2
Redundancy	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1M imidazole pH 6.5, 1.0M sodium acetate trihydrate, 10%(v/v) 1,2-Butanediol