6SVJ

Terahertz irradiated structure of bovine trypsin (odd frames of crystal x42)

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	53.910, 57.150, 65.700
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.120 - 1.160
Rwork	0.150
R-free	0.19223
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]	43.120	43.120	1.190
High resolution limit [Å]	1.160	5.180	1.160
Rmerge	0.102	0.042	0.776
Rmeas	0.119	0.049	1.020
Total number of observations	461067
Number of reflections	129370	1515	4388
<I/σ(I)>	7.91	24.59	0.84
Completeness [%]	94.6	99.1	43.2
Redundancy	3.564	3.68	1.66
CC(1/2)	0.997	0.998	0.317

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