5Q2U

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 22)

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	52.090, 57.230, 115.160
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.710 - 1.370
R-factor	0.1954
Rwork	0.194
R-free	0.21960
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.026
RMSD bond angle	2.238
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]	23.710	23.710	1.410
High resolution limit [Å]	1.370	6.130	1.370
Rmerge	0.047	0.017	1.491
Rmeas	0.052	0.019	1.662
Rpim	0.020	0.007	0.723
Total number of observations	459814	5558	27527
Number of reflections	73098
<I/σ(I)>	18.8	83.4	1
Completeness [%]	99.9	98.2	99.8
Redundancy	6.3	6	5.2
CC(1/2)	1.000	0.999	0.519

Crystallization Conditions

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