2Q8W

Crystal structure of PAP-S1aci, a pokeweed antiviral protein from seeds of Phytolacca acinosa

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	100
Detector technology	CCD
Collection date	2001-06-17
Detector	MAR CCD 165 mm
Wavelength(s)	0.8033
Spacegroup name	I 2 2 2
Unit cell lengths	78.630, 84.190, 90.880
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.730 - 1.700
Rwork	0.169
R-free	0.21100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1paf
RMSD bond length	0.012
RMSD bond angle	1.700
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.740
High resolution limit [Å]	1.700	1.700
Rmerge	0.043	0.389
Number of reflections	33596
<I/σ(I)>	55.7	7.1
Completeness [%]	99.9	100
Redundancy	12.4	12.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	289	Drop: 4 uL 20mg/ml protein, 4 uL 42-44% PEG 4K, 2 uL 1M sodium citrate, 100 mM phosphate buffer, pH 7.2 Reservoir: 1000 uL 42-44% PEG 4K in 100 mM phosphate buffer, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 289K