6A4Y

Crystal structure of bovine lactoperoxidase with partial occupancies of iodide and SCN- ions at the substrate binding site on the distal heme side at 1.92 A resolution

Replaces:  5YD9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2017-03-09
Detector	MARRESEARCH
Wavelength(s)	0.97
Spacegroup name	P 1 21 1
Unit cell lengths	53.740, 79.800, 65.180
Unit cell angles	90.00, 91.43, 90.00

Refinement procedure

Resolution	50.520 - 1.920
R-factor	0.2249
Rwork	0.222
R-free	0.27909
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5yd9
RMSD bond length	0.011
RMSD bond angle	1.644
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.170	1.950
High resolution limit [Å]	1.920	1.920
Number of reflections	40370	2882
<I/σ(I)>	12.3	2
Completeness [%]	96.4	98.4
Redundancy	2.8	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	298	0.2M AMMONIUM IODIDE, 20% PEG3350, pH 6.8, VAPOR DIFFUSION, HANGING DROP, 298K.