6SVV

Reference structure of bovine trypsin (odd frames of crystal x30)

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	53.480, 56.760, 65.130
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.830 - 1.150
Rwork	0.148
R-free	0.19352
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]	42.830	42.830	1.180
High resolution limit [Å]	1.150	5.160	1.150
Rmerge	0.092	0.039	0.793
Rmeas	0.109	0.047	1.050
Total number of observations	424102
Number of reflections	126973	1488	3695
<I/σ(I)>	7.43	24.94	0.66
Completeness [%]	94.0	98.2	36.6
Redundancy	3.34	3.421	1.503
CC(1/2)	0.997	0.997	0.379

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