5Q6I

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 155)

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	51.650, 56.950, 114.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.430 - 1.680
R-factor	0.1822
Rwork	0.180
R-free	0.21770
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.019
RMSD bond angle	1.901
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]	40.430	40.430	1.720
High resolution limit [Å]	1.680	7.510	1.680
Rmerge	0.072	0.035	1.566
Rmeas	0.078	0.039	1.701
Rpim	0.030	0.015	0.658
Total number of observations	258091	3132	18612
Number of reflections	39399
<I/σ(I)>	13.2	47.3	1.2
Completeness [%]	99.9	99.5	100
Redundancy	6.6	6	6.5
CC(1/2)	0.999	0.999	0.473

Crystallization Conditions

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