9F4G

UP1 in complex with Z1373445602

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-29
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91587
Spacegroup name	P 1 21 1
Unit cell lengths	37.943, 43.855, 55.829
Unit cell angles	90.00, 94.12, 90.00

Refinement procedure

Resolution	37.840 - 1.400
R-factor	0.1882
Rwork	0.186
R-free	0.22090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.000
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.840	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.035	0.517
Rmeas	0.050	0.730
Rpim	0.035	0.517
Total number of observations	61143	2787
Number of reflections	36050	1767
<I/σ(I)>	12.7	2.2
Completeness [%]	99.6
Redundancy	1.7	1.6
CC(1/2)	0.999	0.579

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	0.1 M Tris-HCl, pH 8.50, 25% PEG-4000, 8% 2-Methyl-2,4-pentanediol