9XOH

Crystal Structure of Redesigned HasAsm Variant (14-mutation) with Iron Tetraphenylporphyrin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-10-15
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	71.274, 65.357, 74.779
Unit cell angles	90.00, 107.79, 90.00

Refinement procedure

Resolution	47.100 - 1.510
Rwork	0.201
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.599
Data reduction software	XDS (v Jun 30, 2024)
Data scaling software	Aimless (0.8.2)
Phasing software	MOLREP (11.9.02)
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.100))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.100	1.540
High resolution limit [Å]	1.510	1.510
Rmerge	0.240	2.013
Rmeas	0.260	2.171
Rpim	0.098	0.808
Number of reflections	101480	4957
<I/σ(I)>	6.7	1.3
Completeness [%]	99.0	98.7
Redundancy	6.9	7.1
CC(1/2)	0.994	0.636

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1M sodium cacodylate-HCl, 1M sodium citrate tribasic