5Q41

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 65)

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	51.515, 57.093, 114.840
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.420 - 1.950
R-factor	0.1801
Rwork	0.177
R-free	0.22920
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.018
RMSD bond angle	1.769
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]	57.420	57.420	2.050
High resolution limit [Å]	1.950	6.160	1.950
Rmerge	0.180	0.077	1.038
Rmeas	0.196	0.084	1.124
Rpim	0.076	0.034	0.426
Total number of observations	165195	5165	24577
Number of reflections	25255
<I/σ(I)>	8.5	21.1	2.1
Completeness [%]	99.1	99	98.4
Redundancy	6.5	5.6	6.8
CC(1/2)	0.994	0.995	0.738

Crystallization Conditions

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