5Q6U

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 167)

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	2017-04-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	51.860, 56.830, 114.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.080 - 1.330
R-factor	0.1886
Rwork	0.187
R-free	0.21250
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.026
RMSD bond angle	2.217
Data reduction software	XDS
Data scaling software	Aimless (0.5.31)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.080	27.080	1.360
High resolution limit [Å]	1.330	5.950	1.330
Rmerge	0.039	0.023	1.241
Rmeas	0.042	0.025	1.396
Rpim	0.017	0.010	0.631
Total number of observations	487837	5866	27505
Number of reflections	78731
<I/σ(I)>	17.9	67.2	1.2
Completeness [%]	100.0	99	100
Redundancy	6.2	5.8	4.8
CC(1/2)	1.000	0.999	0.524

Crystallization Conditions

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