7FVF

PanDDA analysis group deposition -- PHIP in complex with Z123605878

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	81.681, 27.489, 56.454
Unit cell angles	90.00, 99.83, 90.00

Refinement procedure

Resolution	55.630 - 1.150
R-factor	0.2045
Rwork	0.203
R-free	0.22560
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	7av9
RMSD bond length	0.007
RMSD bond angle	1.511
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]	55.610	55.610	1.170
High resolution limit [Å]	1.150	6.200	1.150
Rmerge	0.107	0.100
Rmeas	0.119	0.112
Rpim	0.051	0.051
Total number of observations	171968	1887	143
Number of reflections	34087
<I/σ(I)>	10.5	42.4	0.1
Completeness [%]	76.8	99.8	6.4
Redundancy	5	5.8	1
CC(1/2)	0.858	0.953

Crystallization Conditions

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