5Q3A

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 38)

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	52.030, 57.070, 115.040
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	21.040 - 1.480
R-factor	0.1912
Rwork	0.190
R-free	0.21610
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.024
RMSD bond angle	2.114
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]	21.040	21.040	1.520
High resolution limit [Å]	1.480	6.620	1.480
Rmerge	0.077	0.031	1.586
Rmeas	0.084	0.034	1.729
Rpim	0.032	0.013	0.680
Total number of observations	380093	4405	26615
Number of reflections	57867
<I/σ(I)>	13.1	47.4	1.2
Completeness [%]	99.9	96.9	99.7
Redundancy	6.6	6.1	6.3
CC(1/2)	0.999	0.998	0.459

Crystallization Conditions

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