4YU7

Crystal structure of Piratoxin I (PrTX-I) complexed to caffeic acid

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	CCD
Collection date	2010-11-30
Detector	MAR CCD 165 mm
Wavelength(s)	1.45680
Spacegroup name	P 1 21 1
Unit cell lengths	39.233, 72.082, 44.644
Unit cell angles	90.00, 102.08, 90.00

Refinement procedure

Resolution	37.341 - 1.647
R-factor	0.1847
Rwork	0.182
R-free	0.22870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3iq3
RMSD bond length	0.007
RMSD bond angle	1.178
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.706
High resolution limit [Å]	1.647	1.647
Rmerge	0.065
Number of reflections	29444
<I/σ(I)>	27.4
Completeness [%]	94.5
Redundancy	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.1	291	PEG4000, Tris HCl pH 8.1, lithium sulfate.