1K2I

Crystal Structure of Gamma-Chymotrypsin in Complex with 7-Hydroxycoumarin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1999-08-17
Detector	MACSCIENCE
Wavelength(s)	1.5418
Spacegroup name	P 42 21 2
Unit cell lengths	69.852, 69.852, 97.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.800
R-factor	0.179 *
Rwork	0.180
R-free	0.19950
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1gct
RMSD bond length	0.004
RMSD bond angle	1.290
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.084	0.351
Total number of observations	104762 *
Number of reflections	22972
<I/σ(I)>	18.3	4.3
Completeness [%]	99.7	100
Redundancy	4.5	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	ammonium sulfate, sodium cacodylate, dioxane, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	ammonium sulfate	52 (%(w/v)sat)
2	1	drop	enzyme	10 (mg/ml)
3	1	drop	sodium cacodylate	0.1 (M)	pH7.0
4	1	drop	dioxane	2.5 (%(v/v))