6DNP

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 2-F-3-Methyl-6-F-phenyldiketoacid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	120
Detector technology	PIXEL
Collection date	2015-06-25
Detector	PSI PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 43 21 2
Unit cell lengths	79.737, 79.737, 227.288
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.621 - 1.711
R-factor	0.209
Rwork	0.207
R-free	0.25100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n8i
RMSD bond length	0.007
RMSD bond angle	0.819
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.150	2.032
Number of reflections	79611
<I/σ(I)>	4.7
Completeness [%]	99.6	94.9
Redundancy	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	PEG3350, TRIS-HCl, MgCl2