5RKH

PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with Z31432917

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	81.623, 27.656, 55.878
Unit cell angles	90.00, 99.86, 90.00

Refinement procedure

Resolution	55.050 - 1.252
R-factor	0.2074
Rwork	0.207
R-free	0.21540
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]	40.209	40.209	1.340
High resolution limit [Å]	1.268	3.787	1.268
Rmeas	0.027	0.022	0.201
Rpim	0.010	0.009	0.107
Total number of observations	157076	8256	4105
Number of reflections	26321
<I/σ(I)>	34	78	4.3
Completeness [%]	84.8	99.3	33.9
Redundancy	6	6.3	3.1
CC(1/2)	1.000	0.999	0.968

Crystallization Conditions

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