1FNI

CRYSTAL STRUCTURE OF PORCINE BETA TRYPSIN WITH 0.01% POLYDOCANOL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	OTHER
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	1998-03-19
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	77.804, 53.946, 47.201
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 1.640 *
R-factor	0.183
Rwork	0.183
R-free	0.23400 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1qqu
RMSD bond length	0.010 *
RMSD bond angle	2.400 *
Data reduction software	AUTOMAR
Data scaling software	XDS
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.420	1.800
High resolution limit [Å]	1.640	1.640
Rmerge	0.065	0.415
Total number of observations	88932 *
Number of reflections	22228	4475 *
<I/σ(I)>	20.08	1.76
Completeness [%]	82.7	56.8
Redundancy	4	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.7	293 *	pH 6.70, VAPOR DIFFUSION, HANGING DROP

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	15 (mg/ml)
2	1	drop	sodium acetate	0.05 (M)
3	1	drop		20 (mM)
4	1	drop	polydocanol
5	1	reservoir	ammonium sulfate	1.5 (M)
6	1	reservoir	ammonium sulfate	0.7 (M)