4PIH

X-ray crystal structure of the K33S 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)	1.0000
Spacegroup name	P 1
Unit cell lengths	27.350, 32.740, 40.340
Unit cell angles	69.77, 72.55, 73.12

Refinement procedure

Resolution	23.245 - 1.500
R-factor	0.1676
Rwork	0.165
R-free	0.19010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3h7p
RMSD bond length	0.010
RMSD bond angle	1.215
Data reduction software	XDS
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	23.245		1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.115	0.092	0.090
Rmeas	0.129	0.106	0.108
Total number of observations	82699
Number of reflections	19305	164	1350
<I/σ(I)>	8.68	9.96	5.88
Completeness [%]	98.1	75.2	93.7
Redundancy	4.3		2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	0.2M CaCl2, 0.1 M TRIS, 25% PEG 4000