5Q4S

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 93)

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	2016-09-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	51.880, 57.640, 114.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.280 - 1.720
R-factor	0.2466
Rwork	0.244
R-free	0.29690
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.015
RMSD bond angle	1.618
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]	47.280	47.280	1.760
High resolution limit [Å]	1.720	7.690	1.720
Rmerge	0.082	0.018	2.018
Rmeas	0.089	0.020	2.201
Rpim	0.034	0.008	0.865
Total number of observations	239157	3001	16462
Number of reflections	36496
<I/σ(I)>	14.3	72.3	0.8
Completeness [%]	97.9	99.2	96.6
Redundancy	6.6	6.1	6.3
CC(1/2)	0.999	1.000	0.528

Crystallization Conditions

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