6LSQ

Crystal structure of Echistatin, an RGD-containing short disintegrin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE TPS 05A
Synchrotron site	NSRRC
Beamline	TPS 05A
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-01
Detector	RAYONIX MX300-HS
Wavelength(s)	0.99984
Spacegroup name	P 32 2 1
Unit cell lengths	33.906, 33.906, 121.172
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 1.800
R-factor	0.21226
Rwork	0.212
R-free	0.25500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rqg
RMSD bond length	0.009
RMSD bond angle	1.461
Data reduction software	XDS (20190315)
Data scaling software	XDS (20190315)
Phasing software	XDS (20190315)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.910
High resolution limit [Å]	1.800	1.800
Number of reflections	7695	2099
<I/σ(I)>	7.88	2.96
Completeness [%]	92.5
Redundancy	4.9
CC(1/2)	0.991	0.951

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Bicine pH9.0 2.55M (NH4)2SO4