7C74

Crystal structure of yak lactoperoxidase using data obtained from crystals soaked in CaCl2 at 2.73 A resolution

Replaces:  6LO7

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	2019-12-04
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97
Spacegroup name	P 1 21 1
Unit cell lengths	54.060, 80.590, 74.830
Unit cell angles	90.00, 101.31, 90.00

Refinement procedure

Resolution	53.010 - 2.730
Rwork	0.195
R-free	0.29190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6LO7
RMSD bond length	0.006
RMSD bond angle	1.466
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.010	2.800
High resolution limit [Å]	2.730	2.730
Rmerge	0.123	0.314
Rpim	0.079	0.197
Number of reflections	16875	1174
<I/σ(I)>	6.5	3
Completeness [%]	99.9	100
Redundancy	3.5
CC(1/2)	0.960	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	298	0.2M CaCl2, 20% PEG 3350