5Q6O

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 161)

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	51.818, 56.998, 114.997
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.830 - 1.400
R-factor	0.2067
Rwork	0.205
R-free	0.23430
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.024
RMSD bond angle	2.095
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]	51.830	51.830	1.440
High resolution limit [Å]	1.400	6.260	1.400
Rmerge	0.056	0.023	1.487
Rmeas	0.061	0.025	1.657
Rpim	0.024	0.010	0.723
Total number of observations	420213	5294	25663
Number of reflections	67893
<I/σ(I)>	12.2	49.2	1
Completeness [%]	100.0	99.9	100
Redundancy	6.2	6	5.2
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