5TOF

Room temperature structure of ubiquitin variant u7ub25

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	273
Detector technology	CCD
Collection date	2014-12-04
Detector	ADSC QUANTUM 315
Wavelength(s)	0.954
Spacegroup name	P 31 2 1
Unit cell lengths	42.720, 42.720, 54.880
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	22.040 - 1.120
R-factor	0.1557
Rwork	0.154
R-free	0.17510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ubq
RMSD bond length	0.016
RMSD bond angle	1.569
Data reduction software	XDS
Data scaling software	XSCALE
Refinement software	PHENIX (1.11_2556)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	22.040	22.040	0.990
High resolution limit [Å]	0.960	4.290	0.960
Rmerge	0.058	0.039	1.245
Number of reflections	32428
<I/σ(I)>	13.43	25.87	0.42
Completeness [%]	90.2	53.9	39.5
Redundancy	5.8
CC(1/2)	0.998	0.996

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	1ul protein solution at 20 mg/ml (20 mM Tris pH 8.0, 150 mM NaCl), 1ul crystallization solution (0.1 M citric acid pH 4.6, 2.6 M ammonium sulfate)