6APZ

Crystal structure of Mycobacterium tuberculosis malate synthase in complex with 3-hydroxy-phenyldiketoacid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	120
Detector technology	CCD
Collection date	2011-11-17
Detector	BRUKER SMART 6000
Wavelength(s)	1.54178
Spacegroup name	P 43 21 2
Unit cell lengths	79.378, 79.378, 226.174
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.022 - 2.254
R-factor	0.1819
Rwork	0.178
R-free	0.25480
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1n8i
RMSD bond length	0.008
RMSD bond angle	0.917
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	2.260
High resolution limit [Å]	2.220	2.220
Rmerge	0.118	0.823
Number of reflections	26910
<I/σ(I)>	8.2
Completeness [%]	72.9
Redundancy	12

Crystallization Conditions

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