6SUX

Terahertz irradiated structure of bovine trypsin (even frames of crystal x37)

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	53.510, 57.070, 65.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.080 - 1.160
Rwork	0.127
R-free	0.16530
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]	43.080	43.080	1.190
High resolution limit [Å]	1.160	5.170	1.160
Rmerge	0.067	0.030	0.370
Rmeas	0.081	0.035	0.501
Number of reflections	127842	1453	3939
<I/σ(I)>	9.51	29.97	1.46
Completeness [%]	93.8	95.3	38.9
Redundancy	3.03	3.353	1.532
CC(1/2)	0.998	0.998	0.700

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	293	HEPES, CaCl2, benzamidine, PEG 8000, (NH4)2SO4,