5RVZ

PanDDA analysis group deposition -- Crystal Structure of DHTKD1 in complex with Z1929757385

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	78.149, 146.911, 87.327
Unit cell angles	90.00, 102.90, 90.00

Refinement procedure

Resolution	85.120 - 1.980
R-factor	0.1688
Rwork	0.166
R-free	0.22480
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	6sy1
RMSD bond length	0.008
RMSD bond angle	1.529
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	85.122	85.122	2.242
High resolution limit [Å]	1.989	6.437	1.989
Rmeas	0.188	0.048	0.912
Rpim	0.097	0.025	0.477
Total number of observations	291693	13976	14140
Number of reflections	78185		3909
<I/σ(I)>	6.9	19.9	1.6
Completeness [%]	92.4	98.7	66.3
Redundancy	3.7	3.6	3.6
CC(1/2)	0.990	0.998	0.555

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