5Q5J

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 120)

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	2017-04-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	51.786, 58.102, 114.477
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.300 - 2.000
R-factor	0.2508
Rwork	0.248
R-free	0.30050
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.018
RMSD bond angle	1.866
Data reduction software	XDS
Data scaling software	Aimless (0.5.31)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	57.300	58.080	1.520
High resolution limit [Å]	1.480	6.620	1.480
Rmerge	0.064	0.020	1.233
Rmeas	0.070	0.022	1.358
Rpim	0.028	0.009	0.562
Total number of observations	361435	4568	24076
Number of reflections	58365
<I/σ(I)>	11.6	60.4	1
Completeness [%]	99.9	100	99.9
Redundancy	6.2	6	5.7
CC(1/2)	0.999	1.000	0.727

Crystallization Conditions

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