2H34

Apoenzyme crystal structure of the tuberculosis serine/threonine kinase, PknE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	93
Detector technology	CCD
Collection date	2004-06-27
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9796
Spacegroup name	P 65
Unit cell lengths	77.078, 77.078, 221.024
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.100 - 2.800
R-factor	0.218
Rwork	0.216
R-free	0.26500
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.208
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE (2.06)
Refinement software	REFMAC (refmac_5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.900
High resolution limit [Å]	2.800	6.030	2.800
Rmerge	0.088	0.074	0.615
Number of reflections	18268
<I/σ(I)>	12.3
Completeness [%]	99.9	99.2	100
Redundancy	5.8	5.6	5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	7	291	12% PEG 8000, 0.2M NaBr, 0.1M HEPES pH 7.0, microbatch, temperature 291K