4Y55

Crystal structure of Buffalo lactoperoxidase with Rhodanide at 2.09 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	77
Detector technology	CCD
Collection date	2014-11-15
Detector	MARRESEARCH
Wavelength(s)	0.97
Spacegroup name	P 1 21 1
Unit cell lengths	54.012, 80.047, 76.800
Unit cell angles	90.00, 102.64, 90.00

Refinement procedure

Resolution	35.330 - 2.100
R-factor	0.2387
Rwork	0.236
R-free	0.29810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2o86
RMSD bond length	0.015
RMSD bond angle	1.823
Data reduction software	AUTOMAR
Data scaling software	AUTOMAR
Phasing software	AMoRE
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.130
High resolution limit [Å]	2.090	5.670	2.090
Rmerge	0.133	0.038	0.773
Rmeas	0.154	0.044	0.890
Rpim	0.077	0.022	0.438
Total number of observations	144160
Number of reflections	37445
<I/σ(I)>	12
Completeness [%]	98.6	99	100
Redundancy	3.9	3.9	4.1
CC(1/2)		0.998	0.781

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	298	Ammonium Iodide