5Q7Q

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 199)

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	52.319, 57.231, 115.204
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	115.200 - 1.760
R-factor	0.1983
Rwork	0.196
R-free	0.23780
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.019
RMSD bond angle	1.876
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]	115.200	115.200	1.860
High resolution limit [Å]	1.760	5.580	1.760
Rmerge	0.068	0.036	0.694
Rmeas	0.074	0.039	0.755
Rpim	0.029	0.016	0.294
Total number of observations	224654	7124	32566
Number of reflections	34876
<I/σ(I)>	15.9	41.3	2.4
Completeness [%]	100.0	99.9	100
Redundancy	6.4	5.7	6.5
CC(1/2)	0.999	0.999	0.839

Crystallization Conditions

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