5RK8

PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z53116498

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	81.453, 26.927, 55.965
Unit cell angles	90.00, 100.34, 90.00

Refinement procedure

Resolution	40.070 - 1.272
R-factor	0.1906
Rwork	0.189
R-free	0.21720
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3mb3
RMSD bond length	0.008
RMSD bond angle	0.880
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]	40.066	40.066	1.343
High resolution limit [Å]	1.278	3.771	1.278
Rmeas	0.042	0.039	0.418
Rpim	0.016	0.015	0.227
Total number of observations	154227	8147	4086
Number of reflections	25839
<I/σ(I)>	23.5	51.9	2.8
Completeness [%]	86.8	99.5	35.2
Redundancy	6	6.3	3.2
CC(1/2)	0.999	0.999	0.899

Crystallization Conditions

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