5RJK

PanDDA analysis group deposition -- Crystal Structure of PHIP in complex with NCL-00024661

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	81.473, 27.067, 55.955
Unit cell angles	90.00, 100.17, 90.00

Refinement procedure

Resolution	55.080 - 1.210
R-factor	0.2018
Rwork	0.201
R-free	0.22400
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3mb3
RMSD bond length	0.008
RMSD bond angle	0.850
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]	40.097	40.097	1.304
High resolution limit [Å]	1.212	3.714	1.212
Rmeas	0.074	0.062	0.501
Rpim	0.041	0.034	0.349
Total number of observations	72687	4227	1715
Number of reflections	26648
<I/σ(I)>	9.7	22.3	1.3
Completeness [%]	86.2	97.2	48.9
Redundancy	2.7	3.2	1.3
CC(1/2)	0.995	0.992	0.758

Crystallization Conditions

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