4ABI

Co-complex structure of bovine trypsin with a modified Bowman-Birk inhibitor (PtA)SFTI-1(1,14), that was 1,4-disubstituted with a 1,2,3- trizol to mimic a trans amide bond

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-11
Detector	RIGAKU SATURN 944PLUS
Spacegroup name	P 21 21 21
Unit cell lengths	61.100, 63.200, 69.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.900 - 1.550
R-factor	0.19157
Rwork	0.190
R-free	0.21964
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sfi
RMSD bond length	0.007
RMSD bond angle	1.188
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]	46.900	1.610
High resolution limit [Å]	1.550	1.550
Rmerge	0.100	0.390
Number of reflections	38509
<I/σ(I)>	12.5	2.1
Completeness [%]	96.3	90.4
Redundancy	3.8	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1				1.85 M (NH4)2SO4,50 MM TRIS PH 8.5 WITH 60 MG/ML TRYPSIN (SIGMA 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 PTA-SFTI (ADDED IN LYOPHYLIZED FORM TO THE CRYSTALLIZATION DROP AFTER 2 WEEKS CRYSTAL GROWTH). TOTAL SOAKING TIME 8 DAYS.