5Q2J

PanDDA analysis group deposition -- Crystal Structure of DCLRE1A after initial refinement with no ligand modelled (structure 11)

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	52.197, 57.298, 115.299
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.270 - 1.300
R-factor	0.2336
Rwork	0.232
R-free	0.25830
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5aho
RMSD bond length	0.024
RMSD bond angle	2.146
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]	57.270	57.270	1.330
High resolution limit [Å]	1.300	5.810	1.300
Rmerge	0.054	0.037	1.032
Rmeas	0.059	0.041	1.188
Rpim	0.023	0.016	0.578
Total number of observations	503173	6463	25387
Number of reflections	85751
<I/σ(I)>	10.6	36.5	1
Completeness [%]	100.0	99.7	99.7
Redundancy	5.9	5.9	4.1
CC(1/2)	0.999	0.998	0.628

Crystallization Conditions

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