6O83

S. pombe ubiquitin E1~ubiquitin-AMP tetrahedral intermediate mimic

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97920
Spacegroup name	P 21 21 21
Unit cell lengths	122.575, 150.522, 172.776
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	113.493 - 3.153
R-factor	0.2052
Rwork	0.203
R-free	0.25230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ii3
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3211)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	113.500	3.270
High resolution limit [Å]	3.150	3.150
Rmerge	0.113	0.537
Rmeas	0.128	0.639
Rpim	0.058	0.339
Number of reflections	53605	4918
<I/σ(I)>	10.9	2
Completeness [%]	96.0	89.3
Redundancy	4.2	3
CC(1/2)	0.995	0.444

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	27.3% MPD, 6.6% PEG 8000, 100 mM BIS-TRIS propane pH 7.5