1EKK

CRYSTAL STRUCTURE OF HYDROXYETHYLTHIAZOLE KINASE IN THE R3 FORM WITH HYDROXYETHYLTHIAZOLE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	110
Detector technology	CCD
Collection date	1998-11-25
Detector	ADSC QUANTUM 4
Spacegroup name	H 3
Unit cell lengths	78.040, 78.040, 232.840
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	10.000 - 2.000
R-factor	0.207
Rwork	0.205
R-free	0.24200
RMSD bond length	0.006
RMSD bond angle	22.040 *
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	2.100
High resolution limit [Å]	2.000	2.000
Rmerge	0.980	0.172
Total number of observations	209109 *
Number of reflections	35426
<I/σ(I)>	17.3
Completeness [%]	99.0	99
Redundancy	5.9	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	drop consists of equal volume of protein and reservoir solutions *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	30 (mg/ml)
2	1	reservoir	Tris-HCl	100 (mM)
3	1	reservoir	ammonium sulfate	100 (mM)
4	1	reservoir	PEG4000	30 (%(w/v))