7QIT

CRYSTAL STRUCTURE OF THE P1 trifluoroethylglycine (TfeGly) BPTI MUTANT- BOVINE CHYMOTRYPSIN COMPLEX

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	2021-09-02
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.91841
Spacegroup name	P 61
Unit cell lengths	99.964, 99.964, 206.523
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.290 - 1.990
R-factor	0.1707
Rwork	0.170
R-free	0.19130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t8n
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]	50.000	2.110
High resolution limit [Å]	1.990	1.990
Rmeas	0.130	2.103
Number of reflections	157295	25322
<I/σ(I)>	9.57	0.95
Completeness [%]	99.3	98.6
Redundancy	6	6.1
CC(1/2)	0.998	0.589

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	1.8 M ammonium sulfate and 0.1 M MES/NaOH (pH 6.5)