4WSP

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-BM-B
Synchrotron site	APS
Beamline	23-BM-B
Temperature [K]	100
Detector technology	CCD
Collection date	2008-04-23
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97934
Spacegroup name	C 1 2/c 1
Unit cell lengths	96.130, 32.401, 58.214
Unit cell angles	90.00, 125.06, 90.00

Refinement procedure

Resolution	39.344 - 1.650
R-factor	0.2511
Rwork	0.250
R-free	0.26440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wpy
RMSD bond length	0.009
RMSD bond angle	1.067
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (dev_1833)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.650	47.650	1.680
High resolution limit [Å]	1.650	9.040	1.650
Rmerge	0.057	0.038	0.846
Rpim	0.041	0.034	0.597
Total number of observations	49522	217	2351
Number of reflections	17584
<I/σ(I)>	9.4	20.8	1
Completeness [%]	98.1	75.6	96.6
Redundancy	2.8	2.2	2.8
CC(1/2)	0.998	0.996	0.869

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, 0.2 M NaCl, 25 % (w/v) PEG 3350