6AQ4

CRYSTAL STRUCTURE OF PROTEIN CiTE FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH MAGNESIUM, PYRUVATE AND CITRAMALYL-COA

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	2017-07-11
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97931
Spacegroup name	C 1 2 1
Unit cell lengths	138.541, 88.365, 81.252
Unit cell angles	90.00, 108.54, 90.00

Refinement procedure

Resolution	29.276 - 1.825
R-factor	0.1924
Rwork	0.191
R-free	0.23310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1u5h
RMSD bond length	0.007
RMSD bond angle	1.032
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall
Low resolution limit [Å]	29.276
High resolution limit [Å]	1.825
Rmerge	0.052
Number of reflections	154090
<I/σ(I)>	17.9
Completeness [%]	94.8
Redundancy	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.8	293	0.4M Ammonium phosphate, no buffer