8BW4

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

Replaces:  5S9I

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	2020-10-08
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9127
Spacegroup name	C 1 2 1
Unit cell lengths	81.789, 27.009, 55.563
Unit cell angles	90.00, 99.94, 90.00

Refinement procedure

Resolution	40.280 - 1.550
Rwork	0.235
R-free	0.31610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7av9
RMSD bond length	0.006
RMSD bond angle	1.389
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.280	1.580
High resolution limit [Å]	1.550	1.550
Number of reflections	17568	863
<I/σ(I)>	6	0.8
Completeness [%]	99.2
Redundancy	3
CC(1/2)	0.960	0.544

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	277.5	20% PEG 8000, 0.04M POTASSIUM PHOSPHATE