5RKF

PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z1674937530

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	82.065, 27.276, 55.715
Unit cell angles	90.00, 100.08, 90.00

Refinement procedure

Resolution	40.400 - 1.264
R-factor	0.1884
Rwork	0.187
R-free	0.21330
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3mb3
RMSD bond length	0.008
RMSD bond angle	0.870
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]	40.399	40.399	1.401
High resolution limit [Å]	1.281	3.928	1.281
Rmeas	0.038	0.024	0.549
Rpim	0.015	0.009	0.300
Total number of observations	141779	7301	3624
Number of reflections	23361
<I/σ(I)>	21.2	69.2	2.1
Completeness [%]	90.0	99.7	47
Redundancy	6.1	6.3	3.1
CC(1/2)	1.000	0.999	0.826

Crystallization Conditions

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