3T8A

Crystal structure of Mycobacterium tuberculosis MenB in complex with substrate analogue, OSB-NCoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-06
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	P 61 2 2
Unit cell lengths	87.133, 87.133, 414.840
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.607 - 2.245
R-factor	0.1965
Rwork	0.194
R-free	0.23740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1q51
RMSD bond length	0.007
RMSD bond angle	0.951
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CCP4
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.290
High resolution limit [Å]	2.245	6.100	2.250
Rmerge	0.113	0.054	0.542
Number of reflections	45905
<I/σ(I)>	7.7
Completeness [%]	99.6	99.1	95.2
Redundancy	15.2	16	9.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	19% PEG6000, 300 mM sodium chloride, 100 mM HEPES, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K