3HZW

Crystal structure of bothropstoxin-I chemically modified by p-bromophenacyl bromide (BPB)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE D03B-MX1
Synchrotron site	LNLS
Beamline	D03B-MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2006-08-14
Detector	MAR CCD 165 mm
Wavelength(s)	1.425
Spacegroup name	P 21 21 21
Unit cell lengths	50.670, 62.460, 87.077
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.770 - 2.280
R-factor	0.23605
Rwork	0.235
R-free	0.25445
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3hzd
RMSD bond length	0.038
RMSD bond angle	3.178
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.770	2.360
High resolution limit [Å]	2.280	2.280
Number of reflections	11778
Completeness [%]	94.8	94.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	291	20% w/v PEG 4000, 20% w/v Isopropanol, 0.1 M Sodium citrate pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 291K