5Q7C

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 185)

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	51.945, 57.020, 115.232
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	115.230 - 1.200
R-factor	0.2123
Rwork	0.211
R-free	0.23170
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.027
RMSD bond angle	2.267
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]	115.230	115.230	1.230
High resolution limit [Å]	1.200	5.370	1.200
Rmerge	0.048	0.036	0.810
Rmeas	0.052	0.040	0.978
Rpim	0.021	0.016	0.537
Total number of observations	580113	7952	22961
Number of reflections	107410
<I/σ(I)>	12.1	41.3	1.2
Completeness [%]	99.7	99.8	97.3
Redundancy	5.4	5.8	3
CC(1/2)	0.999	0.998	0.568

Crystallization Conditions

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