5Q2C

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 4)

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	52.330, 57.330, 115.340
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.330 - 1.530
R-factor	0.2452
Rwork	0.243
R-free	0.28050
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.020
RMSD bond angle	1.893
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]	57.330	57.330	1.570
High resolution limit [Å]	1.530	6.840	1.530
Rmerge	0.111	0.033	1.383
Rmeas	0.123	0.036	1.497
Rpim	0.050	0.014	0.569
Total number of observations	325054	4283	26077
Number of reflections	52297
<I/σ(I)>	12.3	44.9	1.4
Completeness [%]	98.3	99.8	100
Redundancy	6.2	6.1	6.8
CC(1/2)	0.996	0.999	0.554

Crystallization Conditions

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