5Q2S

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 20)

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	2016-09-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	51.800, 57.090, 115.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.800 - 1.520
R-factor	0.2007
Rwork	0.199
R-free	0.23650
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.020
RMSD bond angle	1.882
Data reduction software	XDS
Data scaling software	Aimless (0.5.27)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.800	51.800	1.560
High resolution limit [Å]	1.520	6.800	1.520
Rmerge	0.061	0.027	1.447
Rmeas	0.066	0.030	1.569
Rpim	0.026	0.012	0.599
Total number of observations	348547	4199	26083
Number of reflections	53324
<I/σ(I)>	14.2	53.4	1.2
Completeness [%]	99.9	99.7	99.9
Redundancy	6.5	6	6.7
CC(1/2)	0.999	0.999	0.656

Crystallization Conditions

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