6CJ4

CRYSTAL STRUCTURE OF PROTEIN CITE FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH MAGNESIUM AND ACETOACETATE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-11-17
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	H 3 2
Unit cell lengths	91.673, 91.673, 221.386
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.000 - 1.730
R-factor	0.1839
Rwork	0.183
R-free	0.20240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6chu
RMSD bond length	0.006
RMSD bond angle	0.737
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.758
High resolution limit [Å]	1.730	1.730
Rmerge	0.059
Number of reflections	72324
<I/σ(I)>	15.5
Completeness [%]	99.8
Redundancy	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	magnesium chloride, acetoacetate, sodium acetate