5Q6Z

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 172)

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	51.900, 56.820, 115.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.510 - 1.620
R-factor	0.2323
Rwork	0.230
R-free	0.26980
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.019
RMSD bond angle	1.877
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]	57.510	57.510	1.660
High resolution limit [Å]	1.620	7.240	1.620
Rmerge	0.138	0.054	1.798
Rmeas	0.151	0.059	1.951
Rpim	0.061	0.023	0.753
Total number of observations	271233	3550	21206
Number of reflections	44052
<I/σ(I)>	10	37	0.9
Completeness [%]	99.9	99.9	99.9
Redundancy	6.2	6	6.7
CC(1/2)	0.997	0.998	0.536

Crystallization Conditions

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