3M2I

Crystallographic and Single Crystal Spectral Analysis of the Peroxidase Ferryl Intermediate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	65
Detector technology	CCD
Collection date	2009-11-01
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 21 21 21
Unit cell lengths	107.244, 74.832, 51.007
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.400
Rwork	0.114
Structure solution method	AB INITIO
RMSD bond length	0.020
RMSD bond angle	0.031
Data reduction software	MOSFLM
Data scaling software	HKL-2000
Phasing software	SHELX
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.101	0.451
Number of reflections	78834
<I/σ(I)>	13.3	2.9
Completeness [%]	96.0	91.6
Redundancy	3.3	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6	277.2	10uL (350-400uM protein), 22% MPD, 50mM tris phoshate buffer pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 277.2K