5Q2X

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 25)

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	51.758, 57.212, 115.178
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.790 - 1.500
R-factor	0.1885
Rwork	0.187
R-free	0.21890
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.023
RMSD bond angle	2.094
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]	28.790	28.790	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.046	0.025	0.695
Rmeas	0.050	0.027	0.757
Rpim	0.019	0.011	0.295
Total number of observations	362162	4321	25382
Number of reflections	55537
<I/σ(I)>	20	62.5	2.3
Completeness [%]	99.8	98.6	98.2
Redundancy	6.5	6	6.4
CC(1/2)	0.999	0.999	0.857

Crystallization Conditions

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