5E2C

Crystal structure of N-terminal domain of cytoplasmic peptidase PepQ from Mycobacterium tuberculosis H37Rv

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97924
Spacegroup name	P 21 21 21
Unit cell lengths	51.684, 60.202, 96.268
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.120 - 1.700
R-factor	0.1404
Rwork	0.138
R-free	0.18630
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.236
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	HKL-3000
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.060	0.045	0.389
Rmeas	0.066	0.049	0.456
Rpim	0.025	0.019	0.233
Total number of observations	212022
Number of reflections	33012
<I/σ(I)>	11.8
Completeness [%]	98.5	98.4	86.7
Redundancy	6.4	6.4	3.4
CC(1/2)		0.992	0.870

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	0.1 MBis-Tris, 20% PEG MME 5000