5Q4C

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 77)

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	52.077, 57.531, 116.243
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.070 - 2.730
R-factor	0.2739
Rwork	0.271
R-free	0.33790
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.010
RMSD bond angle	1.344
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]	52.070	52.070	2.800
High resolution limit [Å]	2.730	12.210	2.730
Rmerge	1.151	0.093	1.920
Rmeas	1.286	0.103	2.134
Rpim	0.561	0.043	0.915
Total number of observations	55659	766	3708
Number of reflections	9800
<I/σ(I)>	4.8	11.8	1.3
Completeness [%]	100.0	99.3	100
Redundancy	5.7	5.2	5.4
CC(1/2)	0.464	0.989	0.341

Crystallization Conditions

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