7ZNV

Artificial Unspecific Peroxygenase expressed in Pichia pastoris at 1.21 Angstrom resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	120
Detector technology	PIXEL
Collection date	2019-05-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.915870
Spacegroup name	C 2 2 21
Unit cell lengths	50.851, 74.168, 154.535
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	77.270 - 1.210
R-factor	0.1494
Rwork	0.148
R-free	0.16500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fuj
RMSD bond length	0.019
RMSD bond angle	2.151
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]	77.270	1.230
High resolution limit [Å]	1.210	1.210
Rmerge	0.040	0.430
Rpim	0.020	0.280
Number of reflections	89172	4348
<I/σ(I)>	23.6	3.8
Completeness [%]	99.9	100
Redundancy	7.7
CC(1/2)	1.000	0.920

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.15 M KSCN, 25% (w/v) PEG 2000 MME