2CJ1

chloroperoxidase complexed with formate (ethylene glycol cryoprotectant)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	CCD
Detector	MARRESEARCH
Spacegroup name	C 2 2 21
Unit cell lengths	58.280, 150.330, 99.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.750 - 1.700
R-factor	0.191
Rwork	0.189
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cpo
RMSD bond length	0.014
RMSD bond angle	1.452
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	0.080	0.410
Number of reflections	47188
<I/σ(I)>	9	2.9
Completeness [%]	93.9	87
Redundancy	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		3.6		100 MM SODIUM FORMATE, 24 % PEG 3000, 0.1 M CITRATE PH 3.6 CRYOPROTECTANT CONTAINED 15 % ETHYLENE GLYCOL