1S6F

PORCINE TRYPSIN COVALENT COMPLEX WITH BORATE AND GUANIDINE-3 INHIBITOR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-03-14
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	75.672, 55.747, 46.658
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	100.000 - 1.800
R-factor	0.155
Rwork	0.155
R-free	0.19800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aks
RMSD bond length	0.009
RMSD bond angle	1.880
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.119 *	0.453 *
Number of reflections	18397
<I/σ(I)>	20.2977	4.134
Completeness [%]	99.8 *	99.1
Redundancy	9.7 *	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	4 *	1.8M MgCl2, 50mM HEPES, 5mM CaCl2, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	30 (mg/ml)
2	1	drop	G3P	100 (mM)
3	1	drop			pH8.0
4	1	reservoir		1.6-1.8 (M)
5	1	reservoir	HEPES	50 (mM)	or Tris
6	1	reservoir		5 (mM)