5Q48

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 73)

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	52.230, 57.350, 115.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.700 - 1.440
R-factor	0.2036
Rwork	0.202
R-free	0.22910
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.024
RMSD bond angle	2.127
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]	57.700	57.700	1.480
High resolution limit [Å]	1.440	6.440	1.440
Rmerge	0.092	0.057	1.697
Rmeas	0.100	0.063	1.869
Rpim	0.039	0.026	0.778
Total number of observations	414118	4980	26469
Number of reflections	63555
<I/σ(I)>	10.2	31.5	1
Completeness [%]	99.9	99.9	100
Redundancy	6.5	6	5.7
CC(1/2)	0.997	0.993	0.438

Crystallization Conditions

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