4II3

Crystal structure of S. pombe Ubiquitin activating enzyme 1 (Uba1) in complex with ubiquitin and ATP/Mg

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	108
Detector technology	CCD
Collection date	2012-04-16
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 21 21 2
Unit cell lengths	180.500, 113.300, 126.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.900
R-factor	0.2392
Rwork	0.239
R-free	0.28290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cmm
RMSD bond length	0.005
RMSD bond angle	0.966
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]	50.000	50.000	3.000
High resolution limit [Å]	2.900	6.240	2.900
Rmerge	0.113	0.050	0.397
Number of reflections	55035
<I/σ(I)>	8.1
Completeness [%]	95.2	98.6	89.4
Redundancy	3.4	4.3	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	0.1M Sodium Cacodylate, 0.2M Calcium Acetate, 11.5% Peg8000, 3% 1,5 diaminopentane, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K