3DBR

Structural Dissection of a Gating Mechanism Preventing Misactivation of Ubiquitin by NEDD8's E1 (APPBP1-UBA3Arg190Gln-NEDD8Ala72Arg)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Detector technology	CCD
Detector	ADSC QUANTUM 315
Spacegroup name	P 21 21 21
Unit cell lengths	134.322, 198.531, 208.795
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 3.050
Rwork	0.230
R-free	0.28000
Structure solution method	rigid body refinement
Starting model (for MR)	3dbh
RMSD bond length	0.009
RMSD bond angle	1.590
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.360
High resolution limit [Å]	3.050	3.050
Rmerge	0.114	0.566
Number of reflections	100052
<I/σ(I)>	12.3	2.7
Completeness [%]	95.9	97.2
Redundancy	3.2	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	291	0.1 M Tris, 0.2 M NaCl, 10% PEG 10K, 8% PEG400, 5 mM DTT, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K