4BFS

Crystal structure of Mycobacterium tuberculosis PanK in complex with a triazole inhibitory compound (1a)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-2
Synchrotron site	MAX II
Beamline	I911-2
Temperature [K]	110
Detector technology	CCD
Collection date	2007-06-06
Detector	MARRESEARCH
Spacegroup name	P 31 2 1
Unit cell lengths	105.280, 105.280, 90.800
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.740 - 2.900
R-factor	0.19914
Rwork	0.197
R-free	0.24488
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2gev
RMSD bond length	0.009
RMSD bond angle	1.479
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	3.060
High resolution limit [Å]	2.900	2.900
Rmerge	0.120	0.490
Number of reflections	13018
<I/σ(I)>	10.1	3.3
Completeness [%]	98.9	99.5
Redundancy	6	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	SITTING-DROP VAPOR-DIFFUSION METHOD AT 293 K. 14.4% (W/V) PEG 8000, 20% (V/V) GLYCEROL, 0.08 M SODIUM CACODYLATE, PH 6.5, AND 0.16 M CALCIUM ACETATE