8KI0

Crystal structure of the hemophore HasA from Pseudomonas protegens Pf-5 capturing Fe-tetraphenylporphyrin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B1
Synchrotron site	SPring-8
Beamline	BL26B1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-01-30
Detector	DECTRIS EIGER X 4M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	33.561, 158.717, 33.534
Unit cell angles	90.00, 97.58, 90.00

Refinement procedure

Resolution	39.680 - 1.450
R-factor	0.12065
Rwork	0.119
R-free	0.15178
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.540
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.680	39.680	1.530
High resolution limit [Å]	1.450	4.310	1.450
Rmerge	0.076	0.055	0.374
Rmeas	0.082	0.059	0.414
Number of reflections	59034	2358	8784
<I/σ(I)>	16.08	33.48	4.38
Completeness [%]	95.5	99.7	87.7
Redundancy	6.54
CC(1/2)	0.998	0.997	0.907

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	100 mM Tris-HCl (pH 7.0), 1.0 M Potassium sodium tartrate, 200 mM Lithium sulfate