4AND

CRYSTAL FORM II OF THE D93N MUTANT OF NUCLEOSIDE DIPHOSPHATE KINASE FROM MYCOBACTERIUM TUBERCULOSIS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2006-07-15
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 21 3
Unit cell lengths	108.419, 108.419, 108.419
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.295 - 2.808
R-factor	0.2215
Rwork	0.220
R-free	0.25160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1k44
RMSD bond length	0.003
RMSD bond angle	0.765
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.300	2.950
High resolution limit [Å]	2.810	2.810
Rmerge	0.080	0.350
Number of reflections	10722
<I/σ(I)>	23.6	5.9
Completeness [%]	99.9	100
Redundancy	11	11.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		2.0 M AMMONIUM SULFATE, 2% (V/V) PEG400, 0.1 M HEPES, PH 7.5