5Q4M

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 87)

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	52.247, 57.350, 115.308
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	115.310 - 1.600
R-factor	0.2142
Rwork	0.213
R-free	0.24460
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.021
RMSD bond angle	2.012
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]	115.310	115.310	1.680
High resolution limit [Å]	1.600	5.050	1.600
Rmerge	0.093	0.052	0.899
Rmeas	0.101	0.057	0.975
Rpim	0.040	0.023	0.374
Total number of observations	303186	9825	45035
Number of reflections	46884
<I/σ(I)>	13.3	34.6	2.3
Completeness [%]	99.9	99.9	100
Redundancy	6.5	5.9	6.7
CC(1/2)	0.997	0.997	0.782

Crystallization Conditions

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