4AOR

Cationic trypsin in complex with the Spinacia oleracea trypsin inhibitor III (SOTI-III)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-30
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 1 21 1
Unit cell lengths	49.350, 66.820, 108.890
Unit cell angles	90.00, 90.17, 90.00

Refinement procedure

Resolution	32.040 - 1.702
R-factor	0.1808
Rwork	0.179
R-free	0.22090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2xtt
RMSD bond length	0.010
RMSD bond angle	1.304
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.000	1.800
High resolution limit [Å]	1.700	1.700
Rmerge	0.080	0.490
Number of reflections	75899
<I/σ(I)>	11.6	2.85
Completeness [%]	97.3	93.7
Redundancy	3.8	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		292	TRYPSIN (SIGMA T1426) WAS DUSIKVED UB 1MM HCL (PH 2.0), 10 MM CACL2, PURIFIED ON A SUPERDEX 75 16/60 COLUMN (BUFFER: 25 MM MES PH 5.5, 50 MM NACL AND 10 MM CACL2). CRYSTALS GREW FROM EQUAL VOL. OF TRYPSIN (11.5 MG/ML) INCUBATED WITH LYOPHILIZED SOTI-III (2.5 MM) AND PRECIPITANT SOLUTION (0.1 M IMIDAZOLE PH 7.5, 12 % (W/V) PEG 8K) IN HANGING DROP CRYSTALLIZATION PLATES AT 19C.