7QIQ

CRYSTAL STRUCTURE OF THE P1 aminobutanoic acid (ABU) 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	100.435, 100.435, 206.331
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.880 - 1.850
R-factor	0.1615
Rwork	0.161
R-free	0.18770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1t8n
RMSD bond length	0.014
RMSD bond angle	1.136
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	1.960
High resolution limit [Å]	1.850	1.850
Rmeas	0.135	2.160
Number of reflections	100371	15880
<I/σ(I)>	12.95	1.03
Completeness [%]	99.6	97.7
Redundancy	11.7	11.7
CC(1/2)	0.990	0.671

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).