5TR4

Structure of Ubiquitin activating enzyme (Uba1) in complex with ubiquitin and TAK-243

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2010-08-17
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97929
Spacegroup name	P 21 21 2
Unit cell lengths	212.485, 172.148, 79.424
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.200
R-factor	0.2171
Rwork	0.216
R-free	0.25590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cmm
RMSD bond length	0.009
RMSD bond angle	1.303
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.280
High resolution limit [Å]	2.200	4.740	2.200
Rmerge	0.140	0.064	1.164
Rmeas	0.151
Rpim	0.056
Total number of observations	1011343
Number of reflections	146857
<I/σ(I)>	6
Completeness [%]	98.8	99.5	97
Redundancy	6.9	7.1	6.7
CC(1/2)		0.995	0.616

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	70 mM Na malonate pH 6.0, 70 mM malic acid, 70 mM Na citrate, 10-15% peg-3350