5Q5Q

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 127)

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	51.724, 57.058, 115.138
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.750 - 1.450
R-factor	0.2012
Rwork	0.199
R-free	0.23500
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.022
RMSD bond angle	1.946
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]	51.750	51.750	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.054	0.022	1.528
Rmeas	0.059	0.024	1.689
Rpim	0.023	0.010	0.712
Total number of observations	386206	4827	24868
Number of reflections	61281
<I/σ(I)>	13	57.7	1.1
Completeness [%]	100.0	99.9	100
Redundancy	6.3	6	5.6
CC(1/2)	1.000	0.999	0.558

Crystallization Conditions

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