5S8Z

PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396 synthetic derivative

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	2020-03-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9126
Spacegroup name	C 1 2 1
Unit cell lengths	80.708, 27.344, 55.943
Unit cell angles	90.00, 100.39, 90.00

Refinement procedure

Resolution	55.030 - 1.250
R-factor	0.1707
Rwork	0.169
R-free	0.19970
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5rji
RMSD bond length	0.012
RMSD bond angle	1.788
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.080	55.080	1.270
High resolution limit [Å]	1.250	3.390	1.250
Rmerge	0.030	0.020	0.175
Number of reflections	28152
<I/σ(I)>	24.2	79.5	1.5
Completeness [%]	83.6	99.7	24.9
CC(1/2)	1.000	1.000	0.930

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	277	20% PEG 8000, 0.04M POTASSIUM PHOSPHATE