7FUX

PanDDA analysis group deposition -- PHIP in complex with Z183480798

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	2022-09-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92124
Spacegroup name	C 1 2 1
Unit cell lengths	82.030, 27.498, 56.751
Unit cell angles	90.00, 100.02, 90.00

Refinement procedure

Resolution	55.890 - 1.220
R-factor	0.1662
Rwork	0.165
R-free	0.19570
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	7av9
RMSD bond length	0.011
RMSD bond angle	1.583
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]	55.885	55.885	1.345
High resolution limit [Å]	1.221	3.712	1.221
Rmeas	0.057	0.033	0.666
Rpim	0.025	0.015	0.378
Total number of observations	127780	6771	3905
Number of reflections	28037
<I/σ(I)>	13.9	39.6	1.7
Completeness [%]	85.5	98.2	27.2
Redundancy	4.6	4.8	2.8
CC(1/2)	0.999	0.999	0.798

Crystallization Conditions

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