4M6H

Structure of the reduced, metal-free 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	2010-11-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.1159
Spacegroup name	C 1 2 1
Unit cell lengths	125.358, 45.677, 67.789
Unit cell angles	90.00, 116.02, 90.00

Refinement procedure

Resolution	42.330 - 2.194
R-factor	0.2075
Rwork	0.205
R-free	0.23280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ne8
RMSD bond length	0.005
RMSD bond angle	1.186
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]	42.330	42.330	2.240
High resolution limit [Å]	2.194	5.970	2.194
Rmerge	0.091	0.026	0.519
Number of reflections	17421
<I/σ(I)>	7.5
Completeness [%]	97.3	99.2	96.2
Redundancy	2.3	2.2	2.3

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