5Q77

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 180)

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	2017-04-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	51.786, 57.996, 114.746
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.780 - 2.000
R-factor	0.2507
Rwork	0.248
R-free	0.29860
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.017
RMSD bond angle	1.765
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]	51.780	51.780	1.600
High resolution limit [Å]	1.560	6.980	1.560
Rmerge	0.062	0.031	1.495
Rmeas	0.067	0.034	1.625
Rpim	0.027	0.013	0.632
Total number of observations	318029	4031	23782
Number of reflections	50035
<I/σ(I)>	10.6	38	1.2
Completeness [%]	100.0	99.9	100
Redundancy	6.4	6.1	6.6
CC(1/2)	0.999	0.998	0.761

Crystallization Conditions

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