5QA2

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 284)

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	51.774, 56.904, 114.818
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.400 - 1.560
R-factor	0.1974
Rwork	0.196
R-free	0.23110
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.021
RMSD bond angle	1.987
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]	57.400	57.400	1.600
High resolution limit [Å]	1.560	6.980	1.560
Rmerge	0.058	0.019	1.480
Rmeas	0.064	0.021	1.607
Rpim	0.025	0.009	0.621
Total number of observations	311608	3978	23513
Number of reflections	49145
<I/σ(I)>	13.3	54.7	1.3
Completeness [%]	100.0	100	100
Redundancy	6.3	6.1	6.6
CC(1/2)	0.999	0.999	0.590

Crystallization Conditions

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