9CI4

Crystal structure of Fe/2-OG dependent dioxygenase MysH (Apo form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	P 31
Unit cell lengths	44.419, 44.419, 107.754
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.470 - 1.700
R-factor	0.1767
Rwork	0.175
R-free	0.20380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.024
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX (1.14_3260)
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.470	1.770
High resolution limit [Å]	1.700	1.700
Rmerge	0.090	0.259
Rmeas	0.100	0.302
Rpim	0.044	0.152
Number of reflections	50704	4630
<I/σ(I)>	12.36	3.03
Completeness [%]	97.4	80.65
Redundancy	4.8	3.6
CC(1/2)	0.993	0.946

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	277.15	0.1 M sodium citrate tribasic dihydrate pH 5.6, 20% w/v PEG 4000, 20% v/v 2-propanol