9F4E

UP1 in complex with Z1152242726

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	37.900, 43.920, 55.730
Unit cell angles	90.00, 94.05, 90.00

Refinement procedure

Resolution	55.590 - 1.570
R-factor	0.2029
Rwork	0.201
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.872
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]	55.590	1.600
High resolution limit [Å]	1.570	1.570
Rmerge	0.102	0.777
Rmeas	0.144	1.099
Rpim	0.102	0.777
Total number of observations	45691	2269
Number of reflections	24678	1203
<I/σ(I)>	9.1	1.2
Completeness [%]	96.4
Redundancy	1.9	1.9
CC(1/2)	0.982	0.469

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