5Q1J

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A in complex with FMSOA000341b

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	52.257, 57.216, 115.279
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.820 - 1.420
R-factor	0.1582
Rwork	0.157
R-free	0.18850
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.012
RMSD bond angle	1.388
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]	28.820	28.820	1.460
High resolution limit [Å]	1.420	6.350	1.420
Rmerge	0.043	0.029	0.657
Rmeas	0.047	0.032	0.727
Rpim	0.018	0.013	0.306
Total number of observations	427127	5093	26290
Number of reflections	66189
<I/σ(I)>	20.7	61.5	2.3
Completeness [%]	99.9	98.8	99.4
Redundancy	6.5	6	5.5
CC(1/2)	0.999	0.999	0.847

Crystallization Conditions

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