5RVX

PanDDA analysis group deposition -- Crystal Structure of DHTKD1 in complex with Z804566442

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	78.145, 147.437, 87.559
Unit cell angles	90.00, 102.63, 90.00

Refinement procedure

Resolution	85.440 - 1.661
R-factor	0.1726
Rwork	0.171
R-free	0.19820
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]	85.440	85.440	1.857
High resolution limit [Å]	1.669	5.413	1.669
Rmeas	0.115	0.040	0.771
Rpim	0.058	0.020	0.415
Total number of observations	499459	25358	21185
Number of reflections	133032		6651
<I/σ(I)>	9.2	27.1	1.8
Completeness [%]	94.0	99.4	73.4
Redundancy	3.8	3.8	3.2
CC(1/2)	0.997	0.999	0.643

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