8FJR

Structure of Thermomonospora curvata heme-containing DyP-type peroxidase E293H mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	77.345, 92.020, 97.466
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.540 - 1.490
R-factor	0.1517
Rwork	0.151
R-free	0.17640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jxu
RMSD bond length	0.005
RMSD bond angle	0.826
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.540
High resolution limit [Å]	1.490	3.210	1.490
Total number of observations	1382610
Number of reflections	113570	21701	21744
<I/σ(I)>	11.8
Completeness [%]	99.8	99.6	99.8
Redundancy	3.6	12.7	2.2
CC(1/2)	0.990	0.992	0.739

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1 M Bis-Tris, pH 6.5, 20% w/v PEG5000 MME