7VM1

Crystal Structure of HasAp Capturing Iron Tetra(4-pyridyl)porphyrin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 1
Unit cell lengths	31.318, 43.981, 130.116
Unit cell angles	99.17, 93.90, 92.87

Refinement procedure

Resolution	43.370 - 2.000
R-factor	0.2307
Rwork	0.229
R-free	0.26040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ell
RMSD bond length	0.012
RMSD bond angle	1.573
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.370	43.370	2.060
High resolution limit [Å]	2.000	8.970	2.000
Rmerge	0.086	0.025	0.342
Rmeas	0.109	0.032	0.429
Total number of observations	115587
Number of reflections	44520	512	3210
<I/σ(I)>	6.29	16.11	2.3
Completeness [%]	97.2	98.7	95
Redundancy	2.596	2.658	2.665
CC(1/2)	0.996	0.999	0.927

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	100mM Tris-HCl (pH 8.5), 1260mM Ammonium sulfate, 200mM Lithium sulfate