5Q3E

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 42)

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	51.896, 56.917, 114.878
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.720 - 1.490
R-factor	0.1801
Rwork	0.179
R-free	0.20730
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.025
RMSD bond angle	2.177
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	1.530
High resolution limit [Å]	1.490	6.660	1.490
Rmerge	0.046	0.025	0.666
Rmeas	0.050	0.028	0.729
Rpim	0.019	0.011	0.294
Total number of observations	363050	4379	24547
Number of reflections	56427
<I/σ(I)>	20.8	63.7	2.4
Completeness [%]	99.9	98.8	99.2
Redundancy	6.4	6	6
CC(1/2)	0.999	0.999	0.840

Crystallization Conditions

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