4II2

Crystal structure of Ubiquitin activating enzyme 1 (Uba1) in complex with the Ub E2 Ubc4, ubiquitin, and ATP/Mg

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	108
Detector technology	CCD
Collection date	2011-04-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.07
Spacegroup name	P 21 21 21
Unit cell lengths	81.600, 111.200, 181.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.200
R-factor	0.2135
Rwork	0.213
R-free	0.25360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cmm
RMSD bond length	0.006
RMSD bond angle	1.176
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	40.000	2.280
High resolution limit [Å]	2.200	4.740	2.200
Rmerge	0.085	0.062	0.458
Number of reflections	84422
<I/σ(I)>	14.3	28.1	4
Completeness [%]	99.8	98.7	99.8
Redundancy	8.2	8.4	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	291	0.1M Bis Tris Propane, 0.2M Ammonium Sulfate, 22% Peg8000, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 291K