5Q44

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 69)

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	52.192, 57.310, 115.343
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.840 - 1.550
R-factor	0.1938
Rwork	0.192
R-free	0.22600
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.023
RMSD bond angle	2.112
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]	28.840	28.840	1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.047	0.024	0.779
Rmeas	0.052	0.026	0.844
Rpim	0.020	0.011	0.322
Total number of observations	336257	4017	24709
Number of reflections	51062
<I/σ(I)>	19.7	64.5	2.5
Completeness [%]	99.9	98.5	99.3
Redundancy	6.6	6.1	6.7
CC(1/2)	0.999	0.999	0.849

Crystallization Conditions

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