9XPI

Crystal Structure of Redesigned HasAsm Variant (48-mutation) with Heme

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	2025-11-04
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	1.000
Spacegroup name	P 31 2 1
Unit cell lengths	69.183, 69.183, 86.555
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.100 - 2.161
Rwork	0.220
R-free	0.25470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	2.030
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]	43.280	2.230
High resolution limit [Å]	2.160	2.160
Rmerge	0.111	1.475
Rmeas	0.114	1.511
Rpim	0.026	0.327
Number of reflections	13312	1143
<I/σ(I)>	21	3.7
Completeness [%]	99.9	99.9
Redundancy	19.7	21.1
CC(1/2)	0.999	0.987

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	0.1M imidazole-HCl, 2.5M NaCl, 0.2M Zinc acetate