1NML

Di-haemic Cytochrome c Peroxidase from Pseudomonas nautica 617, form IN (pH 4.0)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-2
Synchrotron site	ESRF
Beamline	ID14-2
Temperature [K]	100
Detector technology	CCD
Collection date	2000-11-18
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9330
Spacegroup name	P 31 2 1
Unit cell lengths	114.457, 114.457, 90.658
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.200
R-factor	0.179
Rwork	0.179
R-free	0.19900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1eb7
RMSD bond length	0.009
RMSD bond angle	1.450 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	EPMR
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000 *	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.038 *	0.292 *
Total number of observations	494949 *
Number of reflections	35359 *
<I/σ(I)>	26.5	4
Completeness [%]	99.9	100
Redundancy	5	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5 *	277	Dias, J.M., (2002) Acta Cryst., D58, 697. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	drop	HEPES	5 (mM)	pH7.5
3	1	reservoir	sodium citrate	0.8 (M)	pH4.0