5Q22

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A in complex with FMOPL000728a

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	52.123, 57.114, 115.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.120 - 1.180
R-factor	0.1787
Rwork	0.177
R-free	0.20450
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.013
RMSD bond angle	1.473
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]	57.120	57.120	1.210
High resolution limit [Å]	1.180	5.280	1.180
Rmerge	0.050	0.035	0.900
Rmeas	0.054	0.039	1.098
Rpim	0.022	0.016	0.609
Total number of observations	596075	8503	18296
Number of reflections	110721
<I/σ(I)>	11.5	40.2	1
Completeness [%]	97.4	99.8	76.6
Redundancy	5.4	5.9	2.9
CC(1/2)	0.999	0.998	0.589

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	30% PEG1000, 0.1 M MIB buffer