5AMM

Structure of Leishmania major peroxidase D211N mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 12.3.1
Synchrotron site	ALS
Beamline	12.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-10-10
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 21
Unit cell lengths	46.249, 78.310, 160.977
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.090
R-factor	0.18717
Rwork	0.184
R-free	0.24455
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3riv
RMSD bond length	0.014
RMSD bond angle	1.704
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.170
High resolution limit [Å]	2.090	2.090
Rmerge	0.030	0.550
Number of reflections	34997
<I/σ(I)>	18.69	1.35
Completeness [%]	99.2	94.9
Redundancy	2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		10% PEG MME 5000, 0.1M MES:NAOH PH 6.5, 7.5 MM PRASEODYMIUM(III) ACETATE HYDRATE