5Q1K

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A in complex with FMOPL000074a

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	52.050, 57.220, 115.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.050 - 1.420
R-factor	0.1548
Rwork	0.153
R-free	0.18700
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.011
RMSD bond angle	1.364
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]	52.050	52.050	1.460
High resolution limit [Å]	1.420	6.350	1.420
Rmerge	0.065	0.038	1.330
Rmeas	0.071	0.042	1.467
Rpim	0.028	0.017	0.608
Total number of observations	425971	5163	26962
Number of reflections	65269
<I/σ(I)>	13.7	42.9	1.3
Completeness [%]	99.3	99.5	98.4
Redundancy	6.5	6.1	5.7
CC(1/2)	0.999	0.996	0.515

Crystallization Conditions

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