7ZNW

Artificial Unspecific Peroxygenase expressed in Escherichia coli at 2.09 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	120
Detector technology	PIXEL
Collection date	2021-07-04
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.976230
Spacegroup name	P 21 21 21
Unit cell lengths	46.034, 58.808, 151.461
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.340 - 2.090
R-factor	0.1916
Rwork	0.189
R-free	0.23680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fuj
RMSD bond length	0.008
RMSD bond angle	1.507
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.340	2.150
High resolution limit [Å]	2.090	2.090
Rmerge	0.120	0.770
Rpim	0.050	0.320
Number of reflections	25200	1910
<I/σ(I)>	12.8	3.1
Completeness [%]	100.0	100
Redundancy	11.4
CC(1/2)	1.000	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	HEPES pH 7.5; 25% (w/v) PEG 3350