5Q2H

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 9)

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	52.240, 57.400, 114.940
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.470 - 1.720
R-factor	0.2353
Rwork	0.233
R-free	0.27740
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]	57.470	57.470	1.760
High resolution limit [Å]	1.720	7.690	1.720
Rmerge	0.107	0.035	1.432
Rmeas	0.117	0.038	1.565
Rpim	0.047	0.015	0.624
Total number of observations	232756	3008	16865
Number of reflections	36244
<I/σ(I)>	12.4	40.3	1.4
Completeness [%]	96.5	99.9	100
Redundancy	6.4	6	6.2
CC(1/2)	0.996	0.998	0.546

Crystallization Conditions

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