4YZ7

Crystal structure of Piratoxin I (PrTX-I) complexed to aristolochic 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	2012-04-16
Detector	MAR CCD 165 mm
Wavelength(s)	1.437
Spacegroup name	P 21 21 2
Unit cell lengths	68.317, 70.931, 44.048
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.610 - 1.959
R-factor	0.1762
Rwork	0.173
R-free	0.23520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cyl
RMSD bond length	0.007
RMSD bond angle	1.138
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.610
High resolution limit [Å]	1.950
Rmerge	0.063	0.490
Number of reflections	15848
<I/σ(I)>	5.29	3.23
Completeness [%]	99.2	98.59
Redundancy	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.1	291	PEG 4000, Tris HCl pH 8.1 and lithium sulfate