5Q5K

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 121)

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	51.753, 56.907, 114.964
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.860 - 2.810
R-factor	0.1863
Rwork	0.182
R-free	0.27520
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.010
RMSD bond angle	1.419
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]	56.860	56.860	2.880
High resolution limit [Å]	2.810	12.570	2.810
Rmerge	0.468	0.104	2.718
Rmeas	0.510	0.115	2.951
Rpim	0.200	0.047	1.138
Total number of observations	54826	656	4237
Number of reflections	8759
<I/σ(I)>	5.1	8.4	2
Completeness [%]	100.0	99.4	100
Redundancy	6.3	5.2	6.6
CC(1/2)	0.966	0.995	0.535

Crystallization Conditions

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