5QHA

PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with PCM-0102951

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-09-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91587
Spacegroup name	P 3 2 1
Unit cell lengths	123.800, 123.800, 41.060
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	107.210 - 1.570
R-factor	0.196
Rwork	0.194
R-free	0.23300
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	5t3p
RMSD bond length	0.017
RMSD bond angle	1.813
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.610	1.610
High resolution limit [Å]	1.570	1.570
Rmerge	0.122	2.865
Rmeas	0.129	3.147
Rpim	0.043	1.280
Total number of observations	388598	20976
Number of reflections	50185
<I/σ(I)>	8.2	0.5
Completeness [%]	99.3	97.5
Redundancy	7.7	5.8
CC(1/2)	0.997	0.534

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	0.1M bis-tris pH 5.5 -- 0.1M ammonium acetate -- 5%(w/v) PEG10K