5Q3O

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 52)

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	52.060, 57.277, 115.237
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.810 - 1.600
R-factor	0.1867
Rwork	0.185
R-free	0.21670
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.022
RMSD bond angle	2.059
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]	28.810	28.810	1.640
High resolution limit [Å]	1.600	7.150	1.600
Rmerge	0.058	0.029	0.820
Rmeas	0.063	0.031	0.890
Rpim	0.025	0.013	0.343
Total number of observations	303615	3640	21672
Number of reflections	46428
<I/σ(I)>	19.1	61.9	2.3
Completeness [%]	99.8	98.6	98.1
Redundancy	6.5	6.1	6.5
CC(1/2)	0.999	0.998	0.777

Crystallization Conditions

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