7DMR

Crystal structure of potassium induced heme modification in yak lactoperoxidase at 2.20 A resolution

Replaces:  6L41

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	80.240, 85.310, 98.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.606 - 2.200
Rwork	0.190
R-free	0.24270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bxi
RMSD bond length	0.009
RMSD bond angle	1.574
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.610	2.270
High resolution limit [Å]	2.200	2.200
Number of reflections	35146	2386
<I/σ(I)>	9.1	2.7
Completeness [%]	99.9	99.2
Redundancy	12	11
CC(1/2)	0.993	0.764

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	298	0.2M potassium fluoride, 20% PEG 3350