5S8V

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	2019-04-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9159
Spacegroup name	C 1 2 1
Unit cell lengths	81.715, 27.316, 56.070
Unit cell angles	90.00, 100.11, 90.00

Refinement procedure

Resolution	40.260 - 1.180
R-factor	0.1778
Rwork	0.176
R-free	0.20570
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5rji
RMSD bond length	0.010
RMSD bond angle	1.671
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]	40.260	30.092	1.307
High resolution limit [Å]	1.180	3.631	1.180
Rmeas	0.036	0.027	0.405
Rpim	0.020	0.015	0.279
Total number of observations	76478	4421	1671
Number of reflections	28785
<I/σ(I)>	15	40.7	1.5
Completeness [%]	88.7	97.3	45.9
Redundancy	2.7	3.1	1.2
CC(1/2)	0.999	0.999	0.875

Crystallization Conditions

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