7JH6

De novo designed two-domain di-Zn(II) and porphyrin-binding protein

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-01-20
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.11583
Spacegroup name	C 1 2 1
Unit cell lengths	172.478, 27.825, 188.494
Unit cell angles	90.00, 117.16, 90.00

Refinement procedure

Resolution	86.240 - 3.500
R-factor	0.26167
Rwork	0.261
R-free	0.28319
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Designed model
RMSD bond length	0.005
RMSD bond angle	0.973
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	86.240	3.625
High resolution limit [Å]	3.500	3.500
Rmerge	0.155	2.184
Rmeas	0.062	2.379
Number of reflections	10708	1008
<I/σ(I)>	6.49	0.8
Completeness [%]	99.6	100
Redundancy	6.2	6.4
CC(1/2)	0.997	0.322

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	22% PEG 4000 100 mM MgCl2 100 mM Hepes pH 7.0