6ZQ2

Cationic trypsin in complex with a derivative of benzamidine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.2
Synchrotron site	BESSY
Beamline	14.2
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2020-06-27
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.9184
Spacegroup name	P 31 2 1
Unit cell lengths	54.803, 54.803, 108.558
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.730 - 1.290
R-factor	0.1283
Rwork	0.127
R-free	0.14460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mnk
RMSD bond length	0.005
RMSD bond angle	0.937
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.500	1.370
High resolution limit [Å]	1.290	1.290
Number of reflections	48302	7699
<I/σ(I)>	26.12	3.68
Completeness [%]	99.9	99.7
Redundancy	9.7	9.4
CC(1/2)	1.000	0.930

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	0.1% (NH4)2SO4 0.1% imidazole 22% PEG 8000 0.1% NaN3