6C67

Mycobacterium tuberculosis adenosine kinase bound to iodotubercidin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-25
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0
Spacegroup name	P 41
Unit cell lengths	49.056, 49.056, 262.222
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.690 - 2.110
R-factor	0.196
Rwork	0.194
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2pkm
RMSD bond length	0.003
RMSD bond angle	0.597
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((1.13_2998: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.690	2.180
High resolution limit [Å]	2.105	2.110
Rmerge	0.079	0.247
Rmeas		0.265
Rpim		0.096
Number of reflections	34540	3485
<I/σ(I)>	23.36
Completeness [%]	96.5
Redundancy	7.3
CC(1/2)		0.985

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		290	0.1 M HEPES, pH 7.5, 2.0 M ammonium sulfate, 2.0% PEG400