5Q5X

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 134)

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	51.839, 56.717, 114.735
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.340 - 1.500
R-factor	0.209
Rwork	0.207
R-free	0.24270
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.021
RMSD bond angle	1.967
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]	57.340	57.340	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.058	0.019	1.181
Rmeas	0.064	0.021	1.294
Rpim	0.026	0.009	0.522
Total number of observations	348636	4391	24784
Number of reflections	54997
<I/σ(I)>	12.7	58.1	1.3
Completeness [%]	100.0	99.9	100
Redundancy	6.3	6	6.2
CC(1/2)	0.998	0.999	0.946

Crystallization Conditions

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