5Q6R

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 164)

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	51.837, 56.869, 114.951
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.480 - 1.420
R-factor	0.2008
Rwork	0.199
R-free	0.23160
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]	57.480	57.480	1.460
High resolution limit [Å]	1.420	6.350	1.420
Rmerge	0.050	0.019	1.392
Rmeas	0.055	0.020	1.545
Rpim	0.022	0.008	0.660
Total number of observations	402022	5074	25158
Number of reflections	64981
<I/σ(I)>	13.9	61.6	1.1
Completeness [%]	100.0	100	100
Redundancy	6.2	6	5.3
CC(1/2)	1.000	1.000	0.552

Crystallization Conditions

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