5Q3J

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 47)

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	51.848, 56.882, 114.887
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.720 - 1.440
R-factor	0.1804
Rwork	0.179
R-free	0.20500
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.025
RMSD bond angle	2.216
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]	28.720	28.720	1.480
High resolution limit [Å]	1.440	6.440	1.440
Rmerge	0.045	0.027	0.707
Rmeas	0.049	0.030	0.779
Rpim	0.019	0.012	0.324
Total number of observations	404499	4816	25418
Number of reflections	62411
<I/σ(I)>	19.9	61.6	2.2
Completeness [%]	99.9	98.9	98.8
Redundancy	6.5	6	5.6
CC(1/2)	0.999	0.999	0.786

Crystallization Conditions

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