5Q4X

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 98)

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	51.821, 57.257, 115.109
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.780 - 1.660
R-factor	0.1909
Rwork	0.189
R-free	0.23030
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.019
RMSD bond angle	1.893
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]	28.780	28.780	1.700
High resolution limit [Å]	1.660	7.410	1.660
Rmerge	0.044	0.020	0.740
Rmeas	0.048	0.022	0.805
Rpim	0.019	0.008	0.314
Total number of observations	270111	3263	18977
Number of reflections	41481
<I/σ(I)>	22.2	78.6	2.2
Completeness [%]	99.8	98.2	98.2
Redundancy	6.5	6.1	6.4
CC(1/2)	1.000	0.999	0.850

Crystallization Conditions

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