5Q4P

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 90)

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	52.220, 57.290, 115.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.590 - 1.400
R-factor	0.2073
Rwork	0.206
R-free	0.23160
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.023
RMSD bond angle	2.131
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]	36.590	36.590	1.440
High resolution limit [Å]	1.400	6.260	1.400
Rmerge	0.087	0.071	1.586
Rmeas	0.095	0.078	1.759
Rpim	0.037	0.031	0.748
Total number of observations	443414	5330	27281
Number of reflections	68864
<I/σ(I)>	10.1	26.7	1
Completeness [%]	100.0	99.4	100
Redundancy	6.4	6	5.4
CC(1/2)	0.996	0.992	0.457

Crystallization Conditions

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