2FUM

Catalytic domain of protein kinase PknB from Mycobacterium tuberculosis in complex with mitoxantrone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-3
Synchrotron site	ESRF
Beamline	ID14-3
Temperature [K]	100
Detector technology	CCD
Collection date	2005-03-10
Detector	MARRESEARCH
Wavelength(s)	0.931
Spacegroup name	P 43 21 2
Unit cell lengths	116.863, 116.863, 260.347
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	69.840 - 2.890
R-factor	0.22097
Rwork	0.218
R-free	0.27798
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1o6y
RMSD bond length	0.015
RMSD bond angle	1.737
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	PHASER
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	69.840	3.210
High resolution limit [Å]	2.890	2.890
Number of reflections	28195
Completeness [%]	63.5	16

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	291	1.2M NaAcetate 50mM NaCacodylate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 291K