5Q30

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 28)

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	51.620, 56.900, 114.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.620 - 1.800
R-factor	0.2146
Rwork	0.212
R-free	0.26660
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.018
RMSD bond angle	1.795
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]	51.620	51.620	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.102	0.040	1.111
Rmeas	0.111	0.044	1.209
Rpim	0.044	0.018	0.473
Total number of observations	208545	2517	15151
Number of reflections	32173
<I/σ(I)>	11.1	29.9	1.7
Completeness [%]	100.0	99.7	99.9
Redundancy	6.5	5.8	6.5
CC(1/2)	0.997	0.998	0.525

Crystallization Conditions

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