7QIR

CRYSTAL STRUCTURE OF THE P1 monofluorethylglycine(MfeGly) 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	100.084, 100.084, 206.194
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.760 - 1.900
R-factor	0.1611
Rwork	0.161
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 (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.010
High resolution limit [Å]	1.900	1.900
Rmeas	0.167	2.630
Number of reflections	91824	14757
<I/σ(I)>	11.35	0.92
Completeness [%]	99.9	99.5
Redundancy	10.5	10.7
CC(1/2)	0.998	0.571

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)