5RVW

PanDDA analysis group deposition -- Crystal Structure of DHTKD1 in complex with Z1587220559

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	78.074, 147.025, 87.377
Unit cell angles	90.00, 102.70, 90.00

Refinement procedure

Resolution	85.240 - 1.614
R-factor	0.1647
Rwork	0.164
R-free	0.18870
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6sy1
RMSD bond length	0.008
RMSD bond angle	0.950
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]	85.240	85.240	1.822
High resolution limit [Å]	1.614	5.356	1.614
Rmeas	0.115	0.042	0.809
Rpim	0.058	0.021	0.426
Total number of observations	521455	25853	23393
Number of reflections	136689		6835
<I/σ(I)>	8.7	24.7	1.7
Completeness [%]	94.9	99.7	67.7
Redundancy	3.8	3.8	3.4
CC(1/2)	0.997	0.999	0.655

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