8VC8

Crystal structure of heme-loaded design: HEM_3.C9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-17
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92009
Spacegroup name	P 21 21 21
Unit cell lengths	37.987, 39.622, 119.239
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.060 - 1.800
R-factor	0.1937
Rwork	0.189
R-free	0.23180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.395
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_4761)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.060	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.094	1.420
Rpim	0.050	0.792
Number of reflections	16611	1242
<I/σ(I)>	8.84	1.01
Completeness [%]	95.6	88.59
Redundancy	4.3
CC(1/2)	0.999	0.792

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	3.2M Ammonium Sulfate, 0.1M Citrate pH 5