2HEX

DECAMERS OBSERVED IN THE CRYSTALS OF BOVINE PANCREATIC TRYPSIN INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X9B
Synchrotron site	NSLS
Beamline	X9B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1997-02-15
Detector	MARRESEARCH
Spacegroup name	P 64 2 2
Unit cell lengths	94.995, 94.995, 158.103
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	10.000 - 2.100
R-factor	0.2073
R-free	0.28830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bpi
RMSD bond length	0.006
RMSD bond angle	0.021
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.170
High resolution limit [Å]	2.100	2.100
Rmerge	0.074	0.470
Total number of observations	333309 *
Number of reflections	25235
<I/σ(I)>	23	4.3
Completeness [%]	99.6	99
Redundancy	6.82

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	7 *		USING SOLUTION #32 IN CRYSTAL SCREEN I (HAMPTON RESEARCH), pH 6.5, VAPOR DIFFUSION, HANGING DROP

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	14 (mg/ml)
2	1	drop	HEPES
3	1	reservoir	ammonium sulfate	2.0 (M)