6L32

Crystal structure of potassium induced heme modification in yak lactoperoxidase at 2.30 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	2019-09-09
Detector	MARRESEARCH
Wavelength(s)	0.97947
Spacegroup name	P 21 21 21
Unit cell lengths	79.700, 84.710, 98.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	58.110 - 2.300
Rwork	0.190
R-free	0.24420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bxi
RMSD bond length	0.007
RMSD bond angle	1.651
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.114	2.390
High resolution limit [Å]	2.300	2.300
Number of reflections	30425	3148
<I/σ(I)>	5.9	1.9
Completeness [%]	100.0	99.9
Redundancy	6.8	6.5
CC(1/2)	0.980	0.880

Crystallization Conditions

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