3R98

Joint Neutron and X-ray structure of Cytochrome c peroxidase

Experimental procedure

Experimental method	LAUE
Source type	NUCLEAR REACTOR
Source details	ILL BEAMLINE LADI III
Synchrotron site	ILL
Beamline	LADI III
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	2009-06-23
Wavelength(s)	3.2-4.2
Spacegroup name	P 21 21 21
Unit cell lengths	51.547, 76.655, 107.078
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.539 - 2.400
R-factor	0.2118
Rwork	0.207
R-free	0.25070
RMSD bond length	0.016
RMSD bond angle	1.651
Data reduction software	LAUEGEN
Data scaling software	SCALA
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.6.4_486))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.550	2.530	2.175
High resolution limit [Å]	2.400	2.400	2.100
Rmerge	0.168	0.194
Number of reflections	12900
<I/σ(I)>	7.8	5
Completeness [%]	76.3	56.6	84
Redundancy	4.6	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS	6	298	50mM potassium phosphate, 30% MPD, pH 6.0(in D2O), MICRODIALYSIS, temperature 298K
1	MICRODIALYSIS	6	298	50mM potassium phosphate, 30% MPD, pH 6.0(in D2O), MICRODIALYSIS, temperature 298K