5Q34

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 32)

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	2016-09-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	51.905, 56.916, 114.842
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.920 - 1.490
R-factor	0.2016
Rwork	0.200
R-free	0.22720
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.024
RMSD bond angle	2.146
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]	56.920	56.920	1.570
High resolution limit [Å]	1.490	4.720	1.490
Rmerge	0.089	0.047	0.888
Rmeas	0.097	0.052	0.968
Rpim	0.038	0.021	0.378
Total number of observations	366967	11542	53234
Number of reflections	56197
<I/σ(I)>	12.9	34	2.4
Completeness [%]	100.0	99.8	100
Redundancy	6.5	5.9	6.6
CC(1/2)	0.998	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