7FV5

PanDDA analysis group deposition -- PHIP in complex with Z606695272

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	81.972, 27.227, 56.253
Unit cell angles	90.00, 99.66, 90.00

Refinement procedure

Resolution	55.460 - 1.150
R-factor	0.1746
Rwork	0.174
R-free	0.18790
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	7av9
RMSD bond length	0.009
RMSD bond angle	1.656
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]	55.460	55.460	1.170
High resolution limit [Å]	1.150	6.300	1.150
Rmerge	0.047	0.103
Rmeas	0.051	0.115
Rpim	0.021	0.051
Total number of observations	173848	1681	131
Number of reflections	32196
<I/σ(I)>	28.2	45.3	2.6
Completeness [%]	73.4	99.8	6.1
Redundancy	5.4	5.6	1
CC(1/2)	0.994	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