5Q3X

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 61)

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	51.820, 56.992, 114.936
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.730 - 1.380
R-factor	0.1803
Rwork	0.179
R-free	0.20260
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.026
RMSD bond angle	2.250
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]	28.730	28.730	1.420
High resolution limit [Å]	1.380	6.170	1.380
Rmerge	0.051	0.036	0.701
Rmeas	0.055	0.039	0.781
Rpim	0.022	0.016	0.339
Total number of observations	449859	5483	26703
Number of reflections	70773
<I/σ(I)>	17.1	47.4	2.1
Completeness [%]	99.9	99	98.8
Redundancy	6.4	6	5.2
CC(1/2)	0.999	0.998	0.744

Crystallization Conditions

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