5Q5S

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 129)

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	51.890, 57.130, 115.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.590 - 1.700
R-factor	0.228
Rwork	0.226
R-free	0.26520
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.019
RMSD bond angle	1.848
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]	57.590	57.590	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.127	0.035	1.657
Rmeas	0.139	0.038	1.805
Rpim	0.056	0.015	0.709
Total number of observations	239627	3052	17954
Number of reflections	38515
<I/σ(I)>	11.7	48.4	1.1
Completeness [%]	99.9	99.9	100
Redundancy	6.2	5.9	6.4
CC(1/2)	0.996	0.999	0.495

Crystallization Conditions

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