7Y3U

Crystal structure of the complex of Lactoperoxidase with Nitric oxide at 2.50A resolution

Replaces:  6LRN

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	2019-12-05
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97947
Spacegroup name	P 1 21 1
Unit cell lengths	81.731, 93.173, 82.319
Unit cell angles	90.00, 91.20, 90.00

Refinement procedure

Resolution	48.864 - 2.500
Rwork	0.219
R-free	0.27740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6LRN
RMSD bond length	0.006
RMSD bond angle	1.506
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.911	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.078	0.806
Number of reflections	42834	2923
<I/σ(I)>	7.8	1.2
Completeness [%]	99.0	98.7
Redundancy	3.9	3.9
CC(1/2)	0.997	0.638

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	298	0.2M cacl2, 20% PEG 3350