6EAW

Crystallographic structure of the cyclic heptapeptide derived from the BTCI inhibitor bound to beta-trypsin in space group P 21 21 21

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	2016-04-30
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.20011
Spacegroup name	P 21 21 21
Unit cell lengths	60.094, 61.494, 66.544
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.380 - 1.289
R-factor	0.1435
Rwork	0.143
R-free	0.15540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ru4
RMSD bond length	0.024
RMSD bond angle	1.477
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]	27.380	1.335
High resolution limit [Å]	1.289	1.289
Number of reflections	62514	5972
<I/σ(I)>	29.96	2.48
Completeness [%]	99.0	96
Redundancy	16.1	8.1
CC(1/2)	1.000	0.879

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	0.1 M Hepes sodium 1 M Lithium sulfate monohydrate