7FV9

PanDDA analysis group deposition -- PHIP in complex with Z1004253138

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	81.711, 27.470, 56.685
Unit cell angles	90.00, 100.42, 90.00

Refinement procedure

Resolution	55.750 - 1.170
R-factor	0.1873
Rwork	0.185
R-free	0.22720
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	7av9
RMSD bond length	0.008
RMSD bond angle	1.534
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]	55.750	55.750	1.319
High resolution limit [Å]	1.174	3.696	1.174
Rmeas	0.056	0.042	0.469
Rpim	0.025	0.018	0.325
Total number of observations	127770	7236	2403
Number of reflections	28436
<I/σ(I)>	14.5	40.5	2
Completeness [%]	87.2	98.7	41.1
Redundancy	4.5	5.1	1.7
CC(1/2)	0.999	0.998	0.790

Crystallization Conditions

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