4ABJ

Co-complex structure of bovine trypsin with a modified Bowman-Birk inhibitor (IcA)SFTI-1(1,14), that was 1,5-disubstituted with 1,2,3- trizol to mimic a cis amide bond

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-14
Detector	RIGAKU SATURN 944PLUS
Spacegroup name	P 21 21 21
Unit cell lengths	61.800, 63.400, 69.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.800 - 1.450
R-factor	0.19098
Rwork	0.190
R-free	0.20352
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sfi
RMSD bond length	0.007
RMSD bond angle	1.261
Data reduction software	HKL-2000
Data scaling software	DENZO
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.800	1.480
High resolution limit [Å]	1.450	1.450
Rmerge	0.100	0.450
Number of reflections	40999
<I/σ(I)>	21.1	3.7
Completeness [%]	95.5	84
Redundancy	11.2	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				2.0 M (NH4)2SO4,50 MM TRIS PH 8.5 WITH 30 MG/ML TRYPSIN (SIDMA T1246) IN 0.3 M (NH4)2SO4, 6 MM CACL2, 0.1 M TRIS PH 8.15, 60 MM BENZAMIDINE) TO 10 UL PROTEIN SOL 0.5 UL DIMETHYLFORMAMID WAS ADDED PRIOR CRYSTAL SET UP CRYSTALS WERE SOAKED WITH ICA-SFTI (ADDED IN LYOPHYLIZED FORM TO THE CRYSTALLIZATION DROP AFTER 2 WEEKS). TOTAL SOAKING TIME 8 DAYS.