5Q7Z

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 208)

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	51.625, 56.895, 114.739
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.870 - 1.650
R-factor	0.1916
Rwork	0.190
R-free	0.23310
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.020
RMSD bond angle	1.863
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]	56.870	56.870	1.690
High resolution limit [Å]	1.650	7.380	1.650
Rmerge	0.066	0.019	1.462
Rmeas	0.072	0.021	1.593
Rpim	0.028	0.008	0.625
Total number of observations	260557	3357	18910
Number of reflections	41444
<I/σ(I)>	12.7	74.2	1
Completeness [%]	99.9	99.7	99.8
Redundancy	6.3	6.2	6.3
CC(1/2)	0.999	1.000	0.624

Crystallization Conditions

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