4PIJ

X-ray crystal structure of the K11S/K63S double mutant of ubiquitin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-07-13
Detector	PSI PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	31.970, 48.850, 80.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.425 - 1.500
R-factor	0.1781
Rwork	0.176
R-free	0.19810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3h7p
RMSD bond length	0.007
RMSD bond angle	1.151
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	25.000		1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.044	0.022	0.252
Rmeas	0.049	0.025	0.291
Total number of observations	121636
Number of reflections	20416	272	1254
<I/σ(I)>	21.78	55.58	4.3
Completeness [%]	98.0	97.1	82.2
Redundancy	6		3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	291	0.2M ammonium sulfate, 25% PEG 4000