5Q2K

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 12)

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	52.230, 57.350, 115.280
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.640 - 1.650
R-factor	0.213
Rwork	0.211
R-free	0.24500
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.020
RMSD bond angle	1.840
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]	57.640	57.640	1.690
High resolution limit [Å]	1.650	7.380	1.650
Rmerge	0.170	0.085	1.724
Rmeas	0.185	0.093	1.872
Rpim	0.074	0.038	0.725
Total number of observations	264631	3396	20210
Number of reflections	42413
<I/σ(I)>	8	23.9	1.3
Completeness [%]	99.8	99.5	99.9
Redundancy	6.2	6	6.5
CC(1/2)	0.992	0.991	0.523

Crystallization Conditions

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