8FJQ

Structure of Thermomonospora curvata heme-containing DyP-type peroxidase E293G 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	2021-07-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	77.632, 92.405, 97.259
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.030 - 1.620
R-factor	0.1729
Rwork	0.172
R-free	0.20030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jxu
RMSD bond length	0.006
RMSD bond angle	0.883
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	1.680
High resolution limit [Å]	1.620	3.490	1.620
Total number of observations	1101296
Number of reflections	89196	17103	17022
<I/σ(I)>	20.3
Completeness [%]	99.9	99.8	99.4
Redundancy	4.1	10.6	3.3
CC(1/2)	0.991	0.996	0.665

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