5S90

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	2020-08-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9126
Spacegroup name	C 1 2 1
Unit cell lengths	82.214, 27.156, 55.636
Unit cell angles	90.00, 99.59, 90.00

Refinement procedure

Resolution	54.860 - 1.100
R-factor	0.1875
Rwork	0.186
R-free	0.20550
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5rji
RMSD bond length	0.012
RMSD bond angle	1.758
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.820	54.820	1.120
High resolution limit [Å]	1.100	6.020	1.100
Rmerge	0.057	0.056
Rmeas	0.070	0.071
Rpim	0.040	0.043
Total number of observations	92512	958	158
Number of reflections	37886
<I/σ(I)>	9	16.9	1
Completeness [%]	76.4	99.8	6.5
Redundancy	2.4	2.8	1
CC(1/2)	0.994	0.981

Crystallization Conditions

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