5Q9Y

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 280)

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	2017-04-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	51.777, 56.900, 114.832
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.740 - 1.640
R-factor	0.1958
Rwork	0.194
R-free	0.23800
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.019
RMSD bond angle	1.861
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]	51.740	51.740	1.680
High resolution limit [Å]	1.640	7.330	1.640
Rmerge	0.077	0.021	2.037
Rmeas	0.083	0.023	2.216
Rpim	0.033	0.009	0.864
Total number of observations	269516	3473	19730
Number of reflections	42406
<I/σ(I)>	11.7	50.1	1.2
Completeness [%]	100.0	99.9	99.9
Redundancy	6.4	6.2	6.4
CC(1/2)	0.999	0.999	0.511

Crystallization Conditions

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