7VF7

Crystal Structure of HasAp with Co-octaethylporphyrin

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	2021-06-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	46.280, 76.120, 168.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.260 - 1.350
R-factor	0.1388
Rwork	0.138
R-free	0.16210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ell
RMSD bond length	0.008
RMSD bond angle	1.423
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.260	45.260	1.390
High resolution limit [Å]	1.350	6.040	1.350
Rmerge	0.111	0.060	4.534
Rmeas	0.113	0.061	4.618
Total number of observations	3781691
Number of reflections	131672	1685	9612
<I/σ(I)>	15.59	46.21	1.25
Completeness [%]	100.0	99.6	100
Redundancy	28.721	27.476	27.322
CC(1/2)	0.999	0.998	0.504

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	30% PEG 8000, 100mM sodium acetate/acetic acid (pH 4.5), 200mM lithium sulfate