6E5M

Crystallographic structure of the cyclic nonapeptide derived from the BTCI inhibitor bound to beta-trypsin in space group P 32 2 1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-31
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.23983
Spacegroup name	P 32 2 1
Unit cell lengths	68.696, 68.696, 74.577
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.263 - 1.612
R-factor	0.159
Rwork	0.157
R-free	0.18850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ru4
RMSD bond length	0.003
RMSD bond angle	0.641
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.263	1.670
High resolution limit [Å]	1.610	1.612
Rmerge	0.070	0.800
Rmeas	0.079	0.735
Number of reflections	26036	2423
<I/σ(I)>	12.74	1.37
Completeness [%]	97.0	93
Redundancy	4.7	4.4
CC(1/2)	0.999	0.671

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	294	0.1 M TRIS pH 8.5 2.0 M Ammonium Sulfate