6DIK

Crystal structure of Bothropstoxin I (BthTX-I) complexed to Chicoric 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	2014-02-12
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.425
Spacegroup name	P 1 21 1
Unit cell lengths	39.558, 71.632, 44.791
Unit cell angles	90.00, 109.02, 90.00

Refinement procedure

Resolution	27.346 - 1.930
R-factor	0.1664
Rwork	0.165
R-free	0.20040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3iq3
RMSD bond length	0.004
RMSD bond angle	0.694
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.000
High resolution limit [Å]	1.920	4.160	1.930
Rmerge	0.086	0.063	0.257
Rmeas	0.104	0.078	0.310
Rpim	0.058	0.045	0.169
Number of reflections	17613	1719	1786
<I/σ(I)>	11.2
Completeness [%]	97.8	92.7	99.8
Redundancy	3.2	2.9	3.2
CC(1/2)		0.989	0.916

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	283	30% PEG4000, 0.1M Tris HCl, 0.1M Lithium sulfate