4JM6

Crystal structure of Cytochrome C Peroxidase W191G-Gateless in complex with 2,4-diaminopyrimidine

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]	80
Detector technology	CCD
Collection date	2009-06-16
Detector	ADSC QUANTUM 315r
Spacegroup name	P 21 21 21
Unit cell lengths	50.846, 75.575, 106.693
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.230 - 1.450
R-factor	0.1163
Rwork	0.115
R-free	0.14480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.019
RMSD bond angle	1.741
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall
Low resolution limit [Å]	61.660
High resolution limit [Å]	1.450
Number of reflections	72171

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6	283	Apo crystal grown in 500mM MES, pH 6.0. Soaked into 50mM 2,4-diaminopyrimidine, 25% MPD pH 4.5 (30min-1h), temperature 283K