5Q60

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 137)

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	51.972, 57.220, 115.309
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.970 - 1.400
R-factor	0.2077
Rwork	0.206
R-free	0.23880
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.024
RMSD bond angle	2.121
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]	51.970	51.970	1.440
High resolution limit [Å]	1.400	6.260	1.400
Rmerge	0.050	0.018	1.445
Rmeas	0.054	0.019	1.608
Rpim	0.021	0.008	0.697
Total number of observations	423193	5340	25867
Number of reflections	68529
<I/σ(I)>	13.5	61.1	1
Completeness [%]	100.0	99.9	100
Redundancy	6.2	6	5.2
CC(1/2)	1.000	1.000	0.541

Crystallization Conditions

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