9XOK

Crystal Structure of Redesigned HasAsm Variant (51-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	C 2 2 21
Unit cell lengths	30.282, 142.558, 81.231
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.600 - 1.800
Rwork	0.256
R-free	0.33010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.614
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]	40.600	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.092	2.496
Rmeas	0.096	2.598
Rpim	0.035	0.715
Number of reflections	16787	951
<I/σ(I)>	16.2	1
Completeness [%]	99.7	99.3
Redundancy	13.6	12.8
CC(1/2)	1.000	0.694

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1M sodium cacodylate-HCl, 2M ammonium sulfate, 0.2M NaCl