4M6I

Structure of the reduced, Zn-bound form of Mycobacterium tuberculosis peptidoglycan amidase Rv3717

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.283055
Spacegroup name	C 1 2 1
Unit cell lengths	125.427, 45.935, 68.050
Unit cell angles	90.00, 116.30, 90.00

Refinement procedure

Resolution	42.524 - 2.666
R-factor	0.1997
Rwork	0.197
R-free	0.22320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ne8
RMSD bond length	0.005
RMSD bond angle	1.102
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.720
High resolution limit [Å]	2.666	7.240	2.666
Rmerge	0.144	0.065	0.777
Number of reflections	10030
<I/σ(I)>	6.2
Completeness [%]	98.2	100	71.5
Redundancy	7.5	7.5	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	291	200 mM sodium chloride, 100 mM TRIS, 25% PEG3350, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K