5Q7O

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 197)

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	52.126, 57.335, 115.119
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.340 - 1.320
R-factor	0.2164
Rwork	0.215
R-free	0.23680
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.024
RMSD bond angle	2.087
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]	57.340	57.340	1.350
High resolution limit [Å]	1.320	5.900	1.320
Rmerge	0.079	0.067	1.276
Rmeas	0.086	0.074	1.456
Rpim	0.034	0.030	0.687
Total number of observations	496025	6284	26306
Number of reflections	81889
<I/σ(I)>	8.8	24.4	1.1
Completeness [%]	100.0	99.9	100
Redundancy	6.1	6	4.4
CC(1/2)	0.997	0.994	0.530

Crystallization Conditions

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