5RW0

PanDDA analysis group deposition -- Crystal Structure of DHTKD1 in complex with Z2444997446

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	78.130, 147.127, 87.273
Unit cell angles	90.00, 102.91, 90.00

Refinement procedure

Resolution	85.070 - 1.673
R-factor	0.1623
Rwork	0.161
R-free	0.18710
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]	85.067	85.067	1.877
High resolution limit [Å]	1.673	5.447	1.673
Rmeas	0.150	0.060	0.837
Rpim	0.075	0.030	0.451
Total number of observations	489473	24325	20833
Number of reflections	129407		6471
<I/σ(I)>	7.5	20.5	1.7
Completeness [%]	94.9	99.7	72.2
Redundancy	3.8	3.8	3.2
CC(1/2)	0.995	0.997	0.637

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