5RKE

PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z906021418

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	2019-07-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97622
Spacegroup name	C 1 2 1
Unit cell lengths	81.647, 26.998, 55.916
Unit cell angles	90.00, 100.40, 90.00

Refinement procedure

Resolution	55.000 - 1.291
R-factor	0.195
Rwork	0.194
R-free	0.22090
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3mb3
RMSD bond length	0.009
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]	54.997	54.997	1.357
High resolution limit [Å]	1.295	3.760	1.295
Rmeas	0.029	0.022	0.461
Rpim	0.011	0.009	0.242
Total number of observations	147058	7729	4205
Number of reflections	25055
<I/σ(I)>	27.9	79.6	2.1
Completeness [%]	85.5	95.3	38
Redundancy	5.9	6.2	3.4
CC(1/2)	1.000	0.999	0.904

Crystallization Conditions

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