5Q63

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 140)

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	51.882, 57.395, 115.393
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.400 - 1.820
R-factor	0.2241
Rwork	0.221
R-free	0.29000
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.016
RMSD bond angle	1.721
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]	57.400	57.400	1.870
High resolution limit [Å]	1.820	8.140	1.820
Rmerge	0.071	0.043	1.465
Rmeas	0.078	0.047	1.593
Rpim	0.031	0.019	0.620
Total number of observations	201885	2547	15003
Number of reflections	31720
<I/σ(I)>	9.4	29.6	1.1
Completeness [%]	100.0	99.8	100
Redundancy	6.4	5.9	6.5
CC(1/2)	0.998	0.998	0.735

Crystallization Conditions

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