7FV3

PanDDA analysis group deposition -- PHIP in complex with Z4912742924

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	81.800, 27.434, 56.297
Unit cell angles	90.00, 99.97, 90.00

Refinement procedure

Resolution	55.450 - 1.150
R-factor	0.1795
Rwork	0.179
R-free	0.19020
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	7av9
RMSD bond length	0.008
RMSD bond angle	1.641
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.470	55.470	1.170
High resolution limit [Å]	1.150	6.090	1.150
Rmerge	0.047	0.083
Rmeas	0.051	0.092
Rpim	0.021	0.040
Total number of observations	174074	1936	142
Number of reflections	33187
<I/σ(I)>	25.3	51.4	1.3
Completeness [%]	75.4	99.8	6.1
Redundancy	5.2	5.7	1
CC(1/2)	0.995	0.981

Crystallization Conditions

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