3OTJ

A Crystal Structure of Trypsin Complexed with BPTI (Bovine Pancreatic Trypsin Inhibitor) by X-ray/Neutron Joint Refinement

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	NUCLEAR REACTOR
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2008-11-21
Detector	NEUTRON IMAGING PLATE
Spacegroup name	I 2 2 2
Unit cell lengths	75.604, 85.361, 122.551
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.890 - 2.150
Rwork	0.209
R-free	0.22600
RMSD bond length	0.013
RMSD bond angle	2.100
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	nCNS
Refinement software	nCNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.890	2.230
High resolution limit [Å]	2.150	2.150
Rmerge	0.144	0.363
Number of reflections	20552
<I/σ(I)>		0.387
Completeness [%]	92.7	90.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5	298	(NH4)2SO4, CaCl2, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
1		7.5	298	(NH4)2SO4, CaCl2, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K