9F1O

Crystal structure of the DyP-type peroxidase PROSS variant from Pseudomonas putida

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-05
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.97926
Spacegroup name	P 21 21 21
Unit cell lengths	49.974, 84.812, 128.276
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	70.750 - 2.100
R-factor	0.1957
Rwork	0.194
R-free	0.22910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.650
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	70.750	2.200
High resolution limit [Å]	2.100	2.100
Rpim	0.059	0.321
Number of reflections	32011	4971
<I/σ(I)>	9.72
Completeness [%]	98.1
Redundancy	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293.15	0.2 M calcium chloride dihydrate, 0.1 M MES pH 6.0 and 20 % (w/v) PEG 6000