5RJZ

PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z755044716

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97622
Spacegroup name	C 1 2 1
Unit cell lengths	82.143, 27.211, 55.748
Unit cell angles	90.00, 100.16, 90.00

Refinement procedure

Resolution	40.430 - 1.275
R-factor	0.1914
Rwork	0.190
R-free	0.21860
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3mb3
RMSD bond length	0.008
RMSD bond angle	0.890
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	REFMAC
Refinement software	BUSTER (2.10.3 (29-NOV-2019))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.428	40.428	1.385
High resolution limit [Å]	1.281	3.866	1.281
Rmeas	0.028	0.018	0.373
Rpim	0.011	0.007	0.195
Total number of observations	146529	7628	4028
Number of reflections	24575
<I/σ(I)>	27.7	85.2	2.7
Completeness [%]	89.3	100	43.3
Redundancy	6	6.2	3.3
CC(1/2)	1.000	1.000	0.950

Crystallization Conditions

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