3C05

Crystal structure of Acostatin from Agkistrodon Contortrix Contortrix

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2002-10-19
Detector	ADSC QUANTUM 210
Spacegroup name	P 21 21 21
Unit cell lengths	37.449, 59.808, 121.307
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.670 - 1.700
R-factor	0.188
Rwork	0.186
R-free	0.21500
Starting model (for MR)	1j2l
RMSD bond length	0.013
RMSD bond angle	1.329
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.044	0.156
Number of reflections	30457
<I/σ(I)>	13.1	8.5
Completeness [%]	98.8	90.9
Redundancy	13.7	9.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.5		1.8M AMMONIUM SULFATE, 0.1M TRIS-HCL, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K, pH 8.50
1		8.5		1.8M AMMONIUM SULFATE, 0.1M TRIS-HCL, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K, pH 8.50
1		8.5		1.8M AMMONIUM SULFATE, 0.1M TRIS-HCL, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K, pH 8.50
1		8.5		1.8M AMMONIUM SULFATE, 0.1M TRIS-HCL, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K, pH 8.50