6KMK

Crystal structure of hydrogen peroxide bound bovine lactoperoxidase at 2.3 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	RRCAT INDUS-2 BEAMLINE PX-BL21
Synchrotron site	RRCAT INDUS-2
Beamline	PX-BL21
Temperature [K]	100
Detector technology	CCD
Collection date	2019-07-11
Detector	MARRESEARCH
Wavelength(s)	0.9795
Spacegroup name	P 1 21 1
Unit cell lengths	53.828, 80.420, 75.823
Unit cell angles	90.00, 102.58, 90.00

Refinement procedure

Resolution	54.460 - 2.300
Rwork	0.245
R-free	0.29510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4NT3
RMSD bond length	0.007
RMSD bond angle	1.510
Data reduction software	AUTOMAR
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.515	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.112	0.495
Number of reflections	27946	2737
<I/σ(I)>	7.2	2
Completeness [%]	99.2
Redundancy	3.4	3.3
CC(1/2)	0.960	1.000

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.