3TGJ

S195A TRYPSINOGEN COMPLEXED WITH BOVINE PANCREATIC TRYPSIN INHIBITOR (BPTI)

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	277
Detector technology	IMAGE PLATE
Detector	RIGAKU
Spacegroup name	P 32 2 1
Unit cell lengths	92.660, 92.660, 62.360
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	10.000 - 2.200
R-factor	0.197
Rwork	0.197
R-free	0.24000
Structure solution method	OTHER
RMSD bond length	0.006
RMSD bond angle	27.500 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	X-PLOR (3.851)
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.106 *	0.405 *
Total number of observations	37016 *
Number of reflections	15555
<I/σ(I)>	10	2.3
Completeness [%]	97.3	90.5
Redundancy	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	8.5		24% PEG 4000 0.2 M LISO4 0.1 M TRIS PH 8.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	7 (mg/ml)
2	1	drop		10 (mM)
3	1	reservoir	PEG4000	24 (%)
4	1	reservoir		0.2 (M)
5	1	reservoir	Tris-HCl	0.1 (M)