4WPY

Racemic crystal structure of Rv1738 from Mycobacterium tuberculosis (Form-II)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-23
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9792
Spacegroup name	C 1 2/c 1
Unit cell lengths	80.402, 43.989, 58.437
Unit cell angles	90.00, 118.44, 90.00

Refinement procedure

Resolution	37.350 - 1.500
R-factor	0.23
Rwork	0.228
R-free	0.25330
Structure solution method	AB INITIO PHASING
Starting model (for MR)	idealized 14mer polyAla helix
RMSD bond length	0.011
RMSD bond angle	1.020
Data scaling software	Aimless (0.3.11)
Refinement software	PHENIX (dev_1833)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.460	51.460	1.530
High resolution limit [Å]	1.500	8.220	1.500
Rmerge	0.078	0.025	1.652
Rpim	0.047	0.016	1.001
Total number of observations	107681	614	5303
Number of reflections	29319
<I/σ(I)>	9.1	34.7	0.8
Completeness [%]	99.8	95	99.9
Redundancy	3.7	3.3	3.7
CC(1/2)	0.999	0.999	0.697

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	292	1 microlitre of protein solution containing 9 mg/ml L-Rv1738 and 9 mg/ml D-Rv1738 in water was mixed with 1 microlitre of well solution containing 0.1 M BIS-TRIS pH 5.5, 25 % (w/v) PEG 3350