5Q84

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 213)

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	51.681, 56.837, 114.959
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.840 - 1.880
R-factor	0.2004
Rwork	0.197
R-free	0.25870
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.017
RMSD bond angle	1.801
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]	56.840	56.840	1.930
High resolution limit [Å]	1.880	8.410	1.880
Rmerge	0.102	0.026	1.451
Rmeas	0.111	0.028	1.573
Rpim	0.043	0.011	0.601
Total number of observations	181600	2296	13667
Number of reflections	28337
<I/σ(I)>	9.2	44.8	1.2
Completeness [%]	100.0	99.8	99.9
Redundancy	6.4	6	6.6
CC(1/2)	0.999	0.999	0.574

Crystallization Conditions

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