5ALA

Structure of Leishmania major peroxidase D211R mutant (low res)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.2
Synchrotron site	ALS
Beamline	8.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-09-20
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 21
Unit cell lengths	45.880, 79.170, 179.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.837 - 2.730
R-factor	0.2127
Rwork	0.209
R-free	0.28230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3riv
RMSD bond length	0.016
RMSD bond angle	1.277
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.690	2.830
High resolution limit [Å]	2.730	2.730
Rmerge	0.850	1.290
Number of reflections	18116
<I/σ(I)>	18.5	1.4
Completeness [%]	99.8	100
Redundancy	3.9	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		10% PEG MME 5000, 0.1M MES:NAOH PH 6.5, 5% DMSO, 7.5 MM PRASEODIMIUM(III) ACETATE HYDRATE