7S6O

The crystal structure of Lys48-linked di-ubiquitin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-15
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	23.804, 56.577, 46.201
Unit cell angles	90.00, 93.37, 90.00

Refinement procedure

Resolution	46.120 - 1.250
R-factor	0.1313
Rwork	0.129
R-free	0.17550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5e6j
RMSD bond length	0.009
RMSD bond angle	1.581
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.270
High resolution limit [Å]	1.250	3.390	1.250
Rmerge	0.072	0.056	0.497
Rmeas	0.086	0.066	0.656
Rpim	0.046	0.035	0.424
Total number of observations	91217
Number of reflections	28558	1665	576
<I/σ(I)>	10.9
Completeness [%]	84.7	96.2	34.9
Redundancy	3.2	3.5	2.1
CC(1/2)		0.991	0.624

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.8	289	50 mM acetate, 8.6% PEG2000 MME, 17.1% PEG400