7QIS

CRYSTAL STRUCTURE OF THE P1 difluoroethylglycine (DfeGly) 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	100.269, 100.269, 206.215
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.820 - 1.830
R-factor	0.1633
Rwork	0.163
R-free	0.18860
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	1.940
High resolution limit [Å]	1.830	1.830
Rmeas	0.209	3.069
Number of reflections	103236	16710
<I/σ(I)>	10.57	0.96
Completeness [%]	99.7	98.5
Redundancy	10.5	10.6
CC(1/2)	0.998	0.527

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)