5RK2

PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z54633859

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	81.848, 27.386, 55.836
Unit cell angles	90.00, 100.14, 90.00

Refinement procedure

Resolution	54.960 - 1.235
R-factor	0.1931
Rwork	0.192
R-free	0.21200
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3mb3
RMSD bond length	0.008
RMSD bond angle	0.860
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]	35.620	35.620	1.341
High resolution limit [Å]	1.259	3.833	1.259
Rmeas	0.035	0.029	0.349
Rpim	0.014	0.012	0.179
Total number of observations	153836	7681	4146
Number of reflections	25066
<I/σ(I)>	25	59.5	2.4
Completeness [%]	82.5	99	34.3
Redundancy	6.1	6.1	3.3
CC(1/2)	0.999	0.999	0.967

Crystallization Conditions

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