5RVY

PanDDA analysis group deposition -- Crystal Structure of DHTKD1 in complex with Z437516460

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	2020-02-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9126
Spacegroup name	P 1 21 1
Unit cell lengths	78.112, 147.365, 87.431
Unit cell angles	90.00, 102.61, 90.00

Refinement procedure

Resolution	85.320 - 1.609
R-factor	0.1651
Rwork	0.164
R-free	0.18820
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6sy1
RMSD bond length	0.008
RMSD bond angle	0.960
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	REFMAC
Refinement software	BUSTER (2.10.3 (20-MAY-2020))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	85.321	85.321	1.829
High resolution limit [Å]	1.615	5.261	1.615
Rmeas	0.110	0.046	0.730
Rpim	0.057	0.023	0.404
Total number of observations	528127	27757	22100
Number of reflections	144997		7250
<I/σ(I)>	8.9	26	1.8
Completeness [%]	93.7	99.8	60.8
Redundancy	3.6	3.8	3
CC(1/2)	0.997	0.998	0.668

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.1	293	0.1M Hepes, 0.1M Magnesium chloride, 20% PEG 6K, 10% ethylene glycol