5Q9H

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 263)

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	51.566, 56.761, 114.464
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.510 - 1.810
R-factor	0.1925
Rwork	0.190
R-free	0.24240
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.019
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]	51.510	51.510	1.860
High resolution limit [Å]	1.810	8.090	1.810
Rmerge	0.072	0.014	1.347
Rmeas	0.079	0.015	1.463
Rpim	0.031	0.006	0.564
Total number of observations	199652	2539	14711
Number of reflections	31379
<I/σ(I)>	13.2	67.1	1.2
Completeness [%]	99.9	99.8	99.6
Redundancy	6.4	6	6.5
CC(1/2)	0.999	1.000	0.557

Crystallization Conditions

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