5RKI

PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z198194396

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	81.712, 27.319, 56.128
Unit cell angles	90.00, 100.29, 90.00

Refinement procedure

Resolution	35.670 - 1.268
R-factor	0.1929
Rwork	0.192
R-free	0.21380
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3mb3
RMSD bond length	0.006
RMSD bond angle	0.800
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]	35.674	35.674	1.390
High resolution limit [Å]	1.276	3.907	1.276
Rmeas	0.044	0.026	0.547
Rpim	0.017	0.010	0.285
Total number of observations	140073	7419	3953
Number of reflections	23705
<I/σ(I)>	19.8	62.9	2.1
Completeness [%]	85.3	99.7	37.2
Redundancy	5.9	6.3	3.3
CC(1/2)	1.000	1.000	0.883

Crystallization Conditions

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