6SVX

Reference structure of bovine trypsin (odd frames of crystal x33)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-23
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.8856
Spacegroup name	P 21 21 21
Unit cell lengths	53.370, 56.770, 64.740
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.720 - 1.160
Rwork	0.132
R-free	0.16582
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	418G
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.720	42.720	1.190
High resolution limit [Å]	1.160	5.170	1.160
Rmerge	0.050	0.025	0.457
Rmeas	0.056	0.027	0.569
Total number of observations	638942
Number of reflections	127523	1490	5111
<I/σ(I)>	15.68	47.82	1.61
Completeness [%]	95.7	99.7	51.8
Redundancy	5.01	5.379	2.012
CC(1/2)	0.999	0.999	0.674

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	protein solution - 60 mg/ml trypsin, 6 mg/ml benzamidine and 3 mM CaCl2 in a 30 mM HEPES buffer pH 7.0. Well solution - 18% PEG 8000, 200 mM (NH4)2SO4, 50 mM HEPES pH 7, 3 mM CaCl2 and 6 mg/ml benzamidine. 1:1 ratio drops