7Z9F

Human anionic trypsin after autoproteolysis at Arg122

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	PIXEL
Collection date	2021-12-09
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	0.9184
Spacegroup name	P 21 21 21
Unit cell lengths	59.060, 80.790, 87.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.680 - 1.700
R-factor	0.188
Rwork	0.187
R-free	0.21860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1TRN_A
RMSD bond length	0.006
RMSD bond angle	0.902
Data reduction software	XDS (VERSION Feb 5, 2021)
Data scaling software	XDS (VERSION Feb 5, 2021)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.800
High resolution limit [Å]	1.700	1.700
Rmeas	0.169	1.252
Number of reflections	47119	7342
<I/σ(I)>	11.9	2.03
Completeness [%]	99.6	97.3
Redundancy	12.9	12.8
CC(1/2)	0.999	0.820

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	1 uL protein (15 mg/mL in 20 mM Hepes pH 7.4, 150 mM NaCl, 1 mM CaCl2) + 1 uL well solution (22% PEG 4000, 0.1 M Hepes pH 7.5, 0.1 M NaAc)