5Q6J

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 156)

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	51.770, 57.124, 114.927
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.750 - 1.700
R-factor	0.2012
Rwork	0.200
R-free	0.23460
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.019
RMSD bond angle	1.846
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]	51.750	51.750	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.099	0.026	1.751
Rmeas	0.108	0.028	1.916
Rpim	0.042	0.011	0.770
Total number of observations	244721	3165	16943
Number of reflections	38353
<I/σ(I)>	10.4	37.6	1.3
Completeness [%]	100.0	99.9	100
Redundancy	6.4	6.1	6.1
CC(1/2)	0.999	0.999	0.544

Crystallization Conditions

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