3CAI

Crystal structure of Mycobacterium tuberculosis Rv3778c protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2005-11-10
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.873
Spacegroup name	P 41
Unit cell lengths	81.842, 81.842, 115.932
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.950 - 1.800
R-factor	0.179
Rwork	0.177
R-free	0.21500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1c0n
RMSD bond length	0.009
RMSD bond angle	1.158
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.950	30.950	1.900
High resolution limit [Å]	1.800	5.690	1.800
Rmerge	0.138	0.097	0.480
Total number of observations		11176	49737
Number of reflections	70551
<I/σ(I)>	3.4	5.1	1.5
Completeness [%]	100.0	99.1	100
Redundancy	5	4.9	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	298	14.4% PEG 5000, 100mM sodium acetate, 10mM NaCl, 100mM Tris-HCl pH 8.5, VAPOR DIFFUSION, temperature 298K