6P1G

Copper-bound PCuAC domain from PmoF2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-08
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.37
Spacegroup name	P 32 2 1
Unit cell lengths	89.350, 89.350, 60.070
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.848 - 2.050
R-factor	0.1906
Rwork	0.186
R-free	0.22930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6p1e
RMSD bond length	0.003
RMSD bond angle	0.867
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.8.3_1479)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.848	35.848	2.100
High resolution limit [Å]	2.050	9.170	2.050
Rmerge	0.085	0.046	0.835
Rmeas	0.094	0.051	0.927
Total number of observations	175231
Number of reflections	33483	372	2410
<I/σ(I)>	10.55	29.72	1.85
Completeness [%]	99.5	97.9	97.3
Redundancy	5.233	5.371	5.161
CC(1/2)	0.997	0.993	0.574

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.2 M magnesium acetate, 0.1 M sodium cacodylate, 20% PEG8000