5DK8

Human ubiquitin in the P1 space group

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-02-26
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.97
Spacegroup name	P 1
Unit cell lengths	29.961, 30.182, 41.414
Unit cell angles	88.52, 79.12, 67.37

Refinement procedure

Resolution	27.820 - 1.320
R-factor	0.1796
Rwork	0.178
R-free	0.20110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4pih
RMSD bond length	0.009
RMSD bond angle	1.217
Data reduction software	autoPROC
Data scaling software	Aimless (0.1.30)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.820	27.820	1.340
High resolution limit [Å]	1.320	7.230	1.320
Rmerge	0.064	0.040	0.385
Rpim	0.064	0.040	0.385
Total number of observations	48369	338	2300
Number of reflections	28712
<I/σ(I)>	5.8	9.9	2.1
Completeness [%]	93.0	93.7	88.6
Redundancy	1.7	1.9	1.7
CC(1/2)	0.991	0.993	0.562

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	288	0.2M magnesium chloride hexahydrate, 30% w/v PEG 4000, 0.1 M Tris pH 8.5