5Q3Z

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 63)

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	51.570, 56.950, 114.760
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.950 - 1.840
R-factor	0.1819
Rwork	0.179
R-free	0.23020
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.020
RMSD bond angle	1.894
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]	56.950	56.950	1.890
High resolution limit [Å]	1.840	8.230	1.840
Rmerge	0.133	0.037	1.214
Rmeas	0.145	0.041	1.317
Rpim	0.057	0.017	0.506
Total number of observations	193870	2407	14601
Number of reflections	30096
<I/σ(I)>	12.5	43.2	1.7
Completeness [%]	100.0	99.8	100
Redundancy	6.4	5.9	6.8
CC(1/2)	0.997	0.998	0.599

Crystallization Conditions

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