5RJT

PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z404993336

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97622
Spacegroup name	C 1 2 1
Unit cell lengths	81.964, 27.265, 55.811
Unit cell angles	90.00, 99.88, 90.00

Refinement procedure

Resolution	54.980 - 1.169
R-factor	0.1953
Rwork	0.194
R-free	0.22200
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3mb3
RMSD bond length	0.007
RMSD bond angle	0.770
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]	54.984	54.984	1.331
High resolution limit [Å]	1.178	3.808	1.178
Rmeas	0.057	0.042	0.474
Rpim	0.032	0.023	0.316
Total number of observations	71335	3916	1823
Number of reflections	25214
<I/σ(I)>	10.9	29.5	1.3
Completeness [%]	88.1	98.1	43
Redundancy	2.8	3.1	1.4
CC(1/2)	0.998	0.996	0.785

Crystallization Conditions

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