5Q3W

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 60)

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	51.770, 57.280, 115.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.960 - 1.500
R-factor	0.1936
Rwork	0.192
R-free	0.22670
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.021
RMSD bond angle	1.945
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]	31.960	31.960	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.067	0.033	1.526
Rmeas	0.073	0.036	1.660
Rpim	0.028	0.014	0.648
Total number of observations	365217	4379	26137
Number of reflections	55748
<I/σ(I)>	13.6	48.9	1.2
Completeness [%]	100.0	99.3	100
Redundancy	6.6	6	6.4
CC(1/2)	0.999	0.999	0.532

Crystallization Conditions

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