7PH1

Trypsin in complex with BPTI mutant (2S)-2-amino-4-monofluorobutanoic acid

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	2020-10-17
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9184
Spacegroup name	I 2 2 2
Unit cell lengths	74.975, 81.289, 124.248
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.560 - 1.180
R-factor	0.1492
Rwork	0.149
R-free	0.16590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4y11
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.210
High resolution limit [Å]	1.180	1.180
Rmeas	0.093	2.049
Number of reflections	124357	19736
<I/σ(I)>	10.02	0.91
Completeness [%]	99.8	98.9
Redundancy	7.4	7.5
CC(1/2)	0.990	0.456

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	2.2 M ammonium sulfate