2O86

Crystal structure of a ternary complex of buffalo lactoperoxidase with nitrate and iodide at 2.8 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2006-12-06
Detector	MAR scanner 345 mm plate
Spacegroup name	P 1 21 1
Unit cell lengths	54.535, 80.833, 77.655
Unit cell angles	90.00, 102.96, 90.00

Refinement procedure

Resolution	20.000 - 2.800
R-factor	0.2091
Rwork	0.209
R-free	0.21777
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ips
RMSD bond length	0.018
RMSD bond angle	2.089
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.900
High resolution limit [Å]	2.800	2.800
Number of reflections	14923
Completeness [%]	97.8	98.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	Tris-HCl, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K