5RK3

PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z1501469697

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	81.886, 27.135, 55.912
Unit cell angles	90.00, 100.33, 90.00

Refinement procedure

Resolution	40.280 - 1.310
R-factor	0.1967
Rwork	0.196
R-free	0.21700
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3mb3
RMSD bond length	0.007
RMSD bond angle	0.810
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]	40.279	40.279	1.368
High resolution limit [Å]	1.311	3.819	1.311
Rmeas	0.036	0.027	0.536
Rpim	0.014	0.010	0.285
Total number of observations	150357	8013	4209
Number of reflections	25326
<I/σ(I)>	23.7	67.4	1.9
Completeness [%]	87.3	99.5	38.9
Redundancy	5.9	6.3	3.3
CC(1/2)	1.000	0.999	0.887

Crystallization Conditions

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