5Q6B

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 148)

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	51.562, 57.184, 114.827
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	114.830 - 2.620
R-factor	0.1888
Rwork	0.184
R-free	0.27260
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.011
RMSD bond angle	1.479
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]	114.830	114.830	2.760
High resolution limit [Å]	2.620	8.270	2.620
Rmerge	0.284	0.078	1.391
Rmeas	0.309	0.085	1.509
Rpim	0.121	0.034	0.580
Total number of observations	67149	2306	10003
Number of reflections	10771
<I/σ(I)>	8.5	18.9	2.6
Completeness [%]	99.9	99.9	99.9
Redundancy	6.2	5.7	6.6
CC(1/2)	0.988	0.996	0.582

Crystallization Conditions

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