1ESJ

CRYSTAL STRUCTURE OF THIAZOLE KINASE MUTANT (C198S)

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	1999-06-17
Spacegroup name	P 1 21 1
Unit cell lengths	53.060, 100.890, 73.070
Unit cell angles	90.00, 96.02, 90.00

Refinement procedure

Resolution	20.000 - 1.800
R-factor	0.23
Rwork	0.229
R-free	0.25300
RMSD bond length	0.005
RMSD bond angle	21.910 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.042	0.375
Total number of observations	340088 *
Number of reflections	83184
<I/σ(I)>	9.6
Completeness [%]	98.6	93.6
Redundancy	4.1	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	8.6 *	291	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	drop	Thz	0.05 (mM)
3	1	drop	ATP	0.05 (mM)
4	1	drop		0.1 (mM)
5	1	reservoir	Tris-HCl	100 (mM)
6	1	reservoir	PEG8000	20 (%(w/v))