5S8S

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	2019-04-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9159
Spacegroup name	C 1 2 1
Unit cell lengths	81.727, 27.107, 55.917
Unit cell angles	90.00, 100.02, 90.00

Refinement procedure

Resolution	55.060 - 1.220
R-factor	0.176
Rwork	0.174
R-free	0.21430
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5rji
RMSD bond length	0.009
RMSD bond angle	1.528
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]	55.064	40.241	1.383
High resolution limit [Å]	1.220	3.990	1.220
Rmeas	0.053	0.036	0.585
Rpim	0.029	0.020	0.371
Total number of observations	65640	3528	2317
Number of reflections	21906
<I/σ(I)>	12.2	29.2	1.6
Completeness [%]	82.0	98	37.1
Redundancy	3	3.2	2.1
CC(1/2)	0.998	0.998	0.828

Crystallization Conditions

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