5Q7L

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 194)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Detector technology	PIXEL
Collection date	2017-04-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	51.983, 56.916, 114.965
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.960 - 1.610
R-factor	0.1981
Rwork	0.196
R-free	0.23450
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.021
RMSD bond angle	1.937
Data reduction software	XDS
Data scaling software	Aimless (0.5.31)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.960	51.960	1.650
High resolution limit [Å]	1.610	7.200	1.610
Rmerge	0.097	0.035	2.370
Rmeas	0.106	0.039	2.577
Rpim	0.041	0.015	1.004
Total number of observations	289307	3710	21482
Number of reflections	45065
<I/σ(I)>	10.5	34.7	1.6
Completeness [%]	100.0	99.9	100
Redundancy	6.4	6.2	6.5
CC(1/2)	0.999	0.997	0.492

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	30% PEG 1000, 0.1M MIB buffer