5Q3C

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 40)

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	51.910, 56.950, 114.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.910 - 1.410
R-factor	0.1896
Rwork	0.188
R-free	0.21710
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.026
RMSD bond angle	2.244
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]	51.910	51.910	1.450
High resolution limit [Å]	1.410	6.310	1.410
Rmerge	0.069	0.029	1.415
Rmeas	0.075	0.031	1.561
Rpim	0.029	0.012	0.645
Total number of observations	425319	5235	26385
Number of reflections	64252
<I/σ(I)>	15.1	55.6	1.2
Completeness [%]	96.9	99.2	94.7
Redundancy	6.6	6.1	5.8
CC(1/2)	0.999	0.999	0.435

Crystallization Conditions

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