5Q9L

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 267)

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	2017-04-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	51.712, 56.899, 115.074
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.000 - 1.590
R-factor	0.2001
Rwork	0.198
R-free	0.24140
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.021
RMSD bond angle	1.886
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]	51.000	51.000	1.630
High resolution limit [Å]	1.590	7.110	1.590
Rmerge	0.096	0.043	2.066
Rmeas	0.105	0.047	2.242
Rpim	0.041	0.018	0.864
Total number of observations	295071	3739	22229
Number of reflections	46545
<I/σ(I)>	8.7	28.9	1.3
Completeness [%]	100.0	99.9	100
Redundancy	6.3	6.1	6.5
CC(1/2)	0.998	0.998	0.508

Crystallization Conditions

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