5Q2I

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 10)

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	52.020, 57.340, 115.380
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.030 - 2.330
R-factor	0.1919
Rwork	0.188
R-free	0.26820
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.012
RMSD bond angle	1.567
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]	21.030	21.030	2.390
High resolution limit [Å]	2.330	10.420	2.330
Rmerge	0.184	0.039	1.719
Rmeas	0.200	0.042	1.864
Rpim	0.078	0.017	0.713
Total number of observations	100265	1076	7596
Number of reflections	15358
<I/σ(I)>	9.7	41.9	1.1
Completeness [%]	99.8	88.1	100
Redundancy	6.5	5.8	6.7
CC(1/2)	0.995	0.999	0.521

Crystallization Conditions

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