5V0R

Crystal structure of ubiquitin-conjugating enzyme from Naegleria fowleri with modified Cys99

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2016-01-27
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	52.360, 85.240, 33.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.620 - 1.550
R-factor	0.1592
Rwork	0.156
R-free	0.19100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.889
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.620	42.620	1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.027	0.016	0.198
Rmeas	0.028	0.016	0.227
Total number of observations	244943
Number of reflections	22634	307	1593
<I/σ(I)>	48.14	123.36	6.26
Completeness [%]	99.7	99.7	97.4
Redundancy	10.822	17.508	4.035
CC(1/2)	1.000	1.000	0.966

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	Top96 C9 (100 mM Tris-HCl pH 8.5, 200 mM MgCl2, 25 % PEG 3350), cryo 15% ethylene glycol, apo, tray 286982 puck vxx6-11