5Q3B

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 39)

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	52.068, 57.369, 112.158
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.680 - 2.520
R-factor	0.2584
Rwork	0.253
R-free	0.35700
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.011
RMSD bond angle	1.455
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]	28.680	28.680	2.590
High resolution limit [Å]	2.520	11.290	2.520
Rmerge	0.146	0.033	1.131
Rmeas	0.159	0.036	1.225
Rpim	0.062	0.015	0.466
Total number of observations	76824	858	5565
Number of reflections	11832
<I/σ(I)>	11.5	40	1.7
Completeness [%]	99.8	94	97.9
Redundancy	6.5	5.5	6.6
CC(1/2)	0.996	0.999	0.690

Crystallization Conditions

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