7FV2

PanDDA analysis group deposition -- PHIP in complex with Z445899798

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	81.961, 27.434, 56.421
Unit cell angles	90.00, 99.80, 90.00

Refinement procedure

Resolution	55.600 - 1.150
R-factor	0.2314
Rwork	0.231
R-free	0.24890
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	7av9
RMSD bond length	0.017
RMSD bond angle	1.759
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0403)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.620	55.620	1.170
High resolution limit [Å]	1.150	6.190	1.150
Rmerge	0.042	0.069
Rmeas	0.047	0.079
Rpim	0.019	0.037
Total number of observations	174779	1868	134
Number of reflections	33135
<I/σ(I)>	28.1	86	1.1
Completeness [%]	74.7	99.8	5.9
Redundancy	5.3	5.7	1
CC(1/2)	0.995	0.980

Crystallization Conditions

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