8T7W

Crystal structure of Oxygen-dependent coproporphyrinogen-III oxidase (hemF) from Klebsiella aerogenes

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-02-20
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.9795
Spacegroup name	I 2 2 2
Unit cell lengths	52.373, 114.106, 117.684
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.150 - 1.550
R-factor	0.1713
Rwork	0.170
R-free	0.19290
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.950
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21rc1_4933)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.850	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.079	1.453
Rmeas	0.082	1.515
Rpim	0.022	0.424
Total number of observations	702985	31620
Number of reflections	51531	2503
<I/σ(I)>	15.8	1.5
Completeness [%]	100.0
Redundancy	13.6	12.6
CC(1/2)	0.999	0.862

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	Morpheus E2: 20%(v/v) Ethylene glycol, 10%(w/v) PEG 8000, 100 mM Imidazole/MES, pH 6.5, 30 mM Diethylene glycol, 30 mM Triethyleneglycol, 30 mM Tetraethylene glycol and 30 mM Pentaethylene glycol. KlaeA.17085.a.B1.PW39170 at 43.4 mg/mL. plate 13138 well E2 drop 1. Puck: PSL-0704, Cryo: Direct. Large disorder/conformational change from H66-S85 modeled in two conformations.