6AS5

CRYSTAL STRUCTURE OF PROTEIN CitE FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH MAGNESIUM, ACETOACETATE AND COENZYME A

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	2017-04-13
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97931
Spacegroup name	C 1 2 1
Unit cell lengths	126.579, 72.998, 85.788
Unit cell angles	90.00, 98.83, 90.00

Refinement procedure

Resolution	31.270 - 2.035
R-factor	0.2194
Rwork	0.217
R-free	0.27730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1u5v
RMSD bond length	0.007
RMSD bond angle	1.130
Data reduction software	MOSFLM
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall
Low resolution limit [Å]	31.270
High resolution limit [Å]	2.035
Rmerge	0.126
Number of reflections	48935
<I/σ(I)>	19.2
Completeness [%]	98.6
Redundancy	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	2.0 M Ammonium sulfate, no buffer