6EAX

Crystallographic structure of the cyclic hexapeptide 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	2016-05-24
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.20005
Spacegroup name	P 21 21 21
Unit cell lengths	61.585, 63.544, 68.754
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.330 - 1.189
R-factor	0.1433
Rwork	0.143
R-free	0.15600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ru4
RMSD bond length	0.009
RMSD bond angle	1.117
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]	23.330	1.232
High resolution limit [Å]	1.189	1.189
Number of reflections	84816	7097
<I/σ(I)>	22.15	3.45
Completeness [%]	97.0	82
Redundancy	4.7	2.1
CC(1/2)	0.999	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	0.1 M Sodium cacodylate 30% w/v polyethylene glycol 8000