5Q86

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 215)

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	51.994, 56.868, 115.041
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.860 - 1.310
R-factor	0.2082
Rwork	0.207
R-free	0.23130
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.026
RMSD bond angle	2.248
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]	56.860	56.860	1.340
High resolution limit [Å]	1.310	5.860	1.310
Rmerge	0.067	0.049	1.289
Rmeas	0.073	0.053	1.467
Rpim	0.029	0.022	0.681
Total number of observations	495100	6358	25362
Number of reflections	82171
<I/σ(I)>	10	31.5	1.1
Completeness [%]	99.4	99.9	96.5
Redundancy	6	6	4.4
CC(1/2)	0.998	0.996	0.498

Crystallization Conditions

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