5Q8E

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 223)

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	51.800, 57.890, 114.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.630 - 1.630
R-factor	0.3152
Rwork	0.312
R-free	0.37360
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.012
RMSD bond angle	1.541
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]	28.630	28.630	1.670
High resolution limit [Å]	1.630	7.290	1.630
Rmerge	0.097	0.038	1.968
Rmeas	0.106	0.042	2.138
Rpim	0.042	0.017	0.830
Total number of observations	282870	3295	21027
Number of reflections	43808
<I/σ(I)>	9.4	34.7	0.9
Completeness [%]	99.9	97.7	100
Redundancy	6.5	5.8	6.6
CC(1/2)	0.998	0.998	0.531

Crystallization Conditions

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