1KDQ

Crystal Structure Analysis of the Mutant S189D Rat Chymotrypsin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1998-03-31
Detector	RIGAKU RAXIS IIC
Spacegroup name	C 2 2 21
Unit cell lengths	74.589, 76.707, 83.478
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.969 - 2.550
R-factor	0.221
Rwork	0.221
R-free	0.27490 *
RMSD bond length	0.007 *
RMSD bond angle	1.152 *
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	AMoRE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.969 *	2.690
High resolution limit [Å]	2.550	2.550
Rmerge	0.129	0.517
Total number of observations	34261 *
Number of reflections	7974
<I/σ(I)>	5.1	1.4
Completeness [%]	98.9	97.3
Redundancy	2.6	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	PEG MME 2000, calcium chloride, ammonium sulphate, Hepes, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop		1 (mM)
2	1	drop		10 (mM)
3	1	drop	protein	13 (mg/ml)
4	1	reservoir	HEPES	0.1 (M)	pH7.0
5	1	reservoir	PEG2000MME	34 (%(w/v))
6	1	reservoir	ammonium sulfate	0.1 (M)