6VPT

Crystal structure and mechanistic molecular modeling studies of Rv3377c: the Mycobacterium tuberculosis diterpene cyclase

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]	298
Detector technology	CCD
Collection date	2007-10-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	124.900, 76.428, 50.123
Unit cell angles	90.00, 91.64, 90.00

Refinement procedure

Resolution	40.015 - 2.718
R-factor	0.2151
Rwork	0.214
R-free	0.23930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pya
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.990
High resolution limit [Å]	2.718	2.718
Rmerge	0.082	0.421
Number of reflections	12602	2974
<I/σ(I)>	15.8
Completeness [%]	99.7	94
Redundancy	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	20% polyethylene glycol (PEG) 8000 and 0.1 M (cyclohexylamino) ethanesulfonic acid (CHES) pH 9.5 with 2 mM MgCl