7AYS

Structure of bovine trypsin determined from single femtosecond snapshots per orientation at room temperature

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	295
Detector technology	PIXEL
Collection date	2019-06-20
Detector	DECTRIS PILATUS3 X 1M
Wavelength(s)	1.112
Spacegroup name	P 21 21 21
Unit cell lengths	54.840, 58.600, 67.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.530 - 2.100
R-factor	0.2152
Rwork	0.213
R-free	0.26020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	418H
RMSD bond length	0.013
RMSD bond angle	1.180
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.530	2.140
High resolution limit [Å]	2.100	2.100
Number of reflections	45677	2755
<I/σ(I)>	3.276
Completeness [%]	95.0
Redundancy	2.76
CC(1/2)	0.931	0.380

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	18% PEG8000, 50 mM HEPES pH 7.0, 0.2 M ammonium sulfate, 3 mM CaCl2, 6 mg/ml benzamidine