5Q33

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 31)

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	51.830, 57.130, 115.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.730 - 1.370
R-factor	0.1921
Rwork	0.191
R-free	0.22070
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.025
RMSD bond angle	2.144
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]	27.730	27.730	1.410
High resolution limit [Å]	1.370	6.130	1.370
Rmerge	0.050	0.026	1.347
Rmeas	0.055	0.029	1.501
Rpim	0.022	0.012	0.654
Total number of observations	458973	5492	27527
Number of reflections	72719
<I/σ(I)>	15.9	58.5	1.2
Completeness [%]	100.0	99	100
Redundancy	6.3	5.9	5.2
CC(1/2)	0.999	0.999	0.515

Crystallization Conditions

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