8ING

Structure of the ternary complex of lactoperoxidase with substrate nitric oxide (NO) and product nitrite ion (NO2) at 1.98 A resolution

Replaces:  7WCSReplaces:  4LJJ

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	81
Detector technology	CCD
Collection date	2013-04-23
Detector	MARRESEARCH
Wavelength(s)	0.97
Spacegroup name	P 1 21 1
Unit cell lengths	54.052, 80.342, 76.121
Unit cell angles	90.00, 102.82, 90.00

Refinement procedure

Resolution	35.329 - 1.980
Rwork	0.183
R-free	0.23350
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.681
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.329	2.010
High resolution limit [Å]	1.980	1.980
Number of reflections	43516	2188
<I/σ(I)>	32.4
Completeness [%]	99.0
Redundancy	4.3
CC(1/2)	0.960	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	298	Sodium nitrate, PEG