6ARB

CRYSTAL STRUCTURE OF PROTEIN CitE FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH MAGNESIUM, PYRUVATE 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	2017-06-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97931
Spacegroup name	C 1 2 1
Unit cell lengths	127.533, 73.491, 86.459
Unit cell angles	90.00, 99.14, 90.00

Refinement procedure

Resolution	28.454 - 1.717
R-factor	0.2207
Rwork	0.219
R-free	0.26160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1u5h
RMSD bond length	0.007
RMSD bond angle	1.056
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]	28.454
High resolution limit [Å]	1.717
Rmerge	0.109
Number of reflections	163623
<I/σ(I)>	15.6
Completeness [%]	98.9
Redundancy	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.4 M Ammonium phosphate, no buffer