5Q6W

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 169)

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	51.780, 56.900, 114.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.890 - 1.500
R-factor	0.1835
Rwork	0.182
R-free	0.21240
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.024
RMSD bond angle	2.116
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]	20.890	20.890	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.057	0.030	1.372
Rmeas	0.062	0.033	1.491
Rpim	0.024	0.013	0.579
Total number of observations	362099	4190	26214
Number of reflections	55161
<I/σ(I)>	14.1	49.6	1.3
Completeness [%]	100.0	96.5	100
Redundancy	6.6	6	6.5
CC(1/2)	0.999	0.999	0.569

Crystallization Conditions

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