2RC1

Cytochrome C Peroxidase W191G in complex with 2,4,5-trimethyl-3-oxazoline

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]	110
Detector technology	CCD
Collection date	2007-05-03
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 21
Unit cell lengths	50.858, 73.315, 103.801
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.870 - 2.490
R-factor	0.18
Rwork	0.177
R-free	0.22900
Starting model (for MR)	1ac4
RMSD bond length	0.023
RMSD bond angle	1.945
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.870	2.590
High resolution limit [Å]	2.490	2.490
Rmerge	0.027	0.059
Number of reflections	11612
<I/σ(I)>	23.9
Completeness [%]	53.7	51.7
Redundancy	1.4	1.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6	291	MES, MPD, pH 6.0, vapor diffusion, hanging drop, temperature 291K, pH 6.00