7ZNM

Artificial Unspecific Peroxygenase expressed in Pichia pastoris at 2.01 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	2019-04-08
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.976254
Spacegroup name	P 21 21 21
Unit cell lengths	50.340, 75.822, 151.696
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.820 - 2.010
R-factor	0.1851
Rwork	0.183
R-free	0.21860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fuj
RMSD bond length	0.010
RMSD bond angle	1.620
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]	50.570	2.060
High resolution limit [Å]	2.010	2.010
Rmerge	0.080	0.500
Rpim	0.040	0.280
Number of reflections	39554	2861
<I/σ(I)>	16.5	4.4
Completeness [%]	99.9
Redundancy	8
CC(1/2)	1.000	0.960

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.1	298	0.2 M CaCl2 20% (w/v) PEG 3350 pH 5.1