2CIY

Chloroperoxidase complexed with cyanide and DMSO

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	C 2 2 21
Unit cell lengths	58.210, 151.030, 101.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.840 - 1.700
R-factor	0.18
Rwork	0.179
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cpo
RMSD bond length	0.013
RMSD bond angle	1.372
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.740
High resolution limit [Å]	1.700	1.700
Rmerge	0.060	0.340
Number of reflections	46800
<I/σ(I)>	15.5	3.2
Completeness [%]	92.5	64.2
Redundancy	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6		CRYSTALLISATION CONDITIONS: 22 % PEG 3000, 0.1 M KBR, 0.1 M CITRATE PH 3.6 CRYSTALS WERE SOAKED IN 50 MM KCN, 200 MM CYCLOPENTANEDIONE, 10 % DMSO, 22 % PEG3000, 0.1 M SODIUM CITRATE PH 6 FOR 10 MIN AT ROOM TMEPERATURE