6CON

Crystal structure of Mycobacterium tuberculosis IpdAB

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-08-07
Detector	RAYONIX MX300HE
Wavelength(s)	0.97777
Spacegroup name	P 1 21 1
Unit cell lengths	66.878, 133.823, 118.845
Unit cell angles	90.00, 90.23, 90.00

Refinement procedure

Resolution	88.860 - 2.100
R-factor	0.2522
Rwork	0.251
R-free	0.27430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6co6
Data reduction software	DIALS
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	88.860	88.860	2.140
High resolution limit [Å]	2.100	11.500	2.100
Rmerge	0.070	0.031	0.185
Rmeas	0.081	0.037	0.219
Rpim	0.041	0.020	0.116
Total number of observations	456667	2781	16927
Number of reflections	119998	779	5023
<I/σ(I)>	12.2	19	4.8
Completeness [%]	98.7	99.5	84.3
Redundancy	3.8	3.6	3.4
CC(1/2)	0.995	0.998	0.946

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	25% PEG 3350, 0.5 M magnesium formate