9US7

Crystal Structure of Hemophore HphA from A. baumannii with Cobalt Phthalocyanine

This is a non-PDB format compatible entry.

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	2023-10-10
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	57.264, 62.957, 70.483
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.998 - 1.410
Rwork	0.129
R-free	0.15970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.637
Data reduction software	XDS (v Jun 30, 2023)
Data scaling software	Aimless (v0.7.13)
Phasing software	MOLREP (v11.9.02)
Refinement software	REFMAC (v5.8.0430 (refmacat 0.4.100))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.000	1.430
High resolution limit [Å]	1.410	1.410
Rmerge	0.187	1.610
Rmeas	0.196	1.716
Rpim	0.059	0.584
Number of reflections	49845	2442
<I/σ(I)>	9.3
Completeness [%]	100.0	100
Redundancy	10	8.2
CC(1/2)	0.993	0.586

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	1.26 M ammonium sulfate, 0.1 M HEPES-NaOH pH 7.5