5Q5D

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 114)

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	51.830, 57.260, 114.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.250 - 1.710
R-factor	0.2075
Rwork	0.205
R-free	0.25140
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.019
RMSD bond angle	1.861
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]	47.250	47.250	1.750
High resolution limit [Å]	1.710	7.650	1.710
Rmerge	0.084	0.026	1.652
Rmeas	0.092	0.029	1.807
Rpim	0.036	0.011	0.724
Total number of observations	243472	3021	16969
Number of reflections	37832
<I/σ(I)>	13	51.3	1.1
Completeness [%]	100.0	99.7	100
Redundancy	6.4	6	6.1
CC(1/2)	0.999	0.999	0.532

Crystallization Conditions

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