5Q95

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 251)

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	2017-04-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	51.680, 56.920, 114.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.790 - 1.470
R-factor	0.1842
Rwork	0.182
R-free	0.21620
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.022
RMSD bond angle	1.991
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]	31.790	31.790	1.510
High resolution limit [Å]	1.470	6.570	1.470
Rmerge	0.049	0.023	1.634
Rmeas	0.053	0.025	1.786
Rpim	0.021	0.010	0.713
Total number of observations	382937	4483	26152
Number of reflections	58533
<I/σ(I)>	16	65.6	1.1
Completeness [%]	100.0	99.2	100
Redundancy	6.5	5.9	6.2
CC(1/2)	1.000	0.999	0.526

Crystallization Conditions

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