2AS4

cytochrome c peroxidase in complex with 3-fluorocatechol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2005-04-10
Detector	ADSC QUANTUM 4
Wavelength(s)	1.11588
Spacegroup name	P 21 21 21
Unit cell lengths	51.240, 75.490, 107.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.300
Rwork	0.138
R-free	0.17470
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1ac4
RMSD bond length	0.006
RMSD bond angle	0.017
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	1.350
High resolution limit [Å]	1.300	1.300
Rmerge	0.039
Number of reflections	95083
<I/σ(I)>	31.3
Completeness [%]	97.0	78.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	291	MPD, acetate, pH 4.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K