5T3P

Crystal structure of Human Peroxisomal coenzyme A diphosphatase NUDT7

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	2015-11-15
Detector	DECTRIS PILATUS3 R CdTe 300K
Wavelength(s)	0.92819
Spacegroup name	P 31 2 1
Unit cell lengths	113.730, 113.730, 108.200
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	56.865 - 2.030
R-factor	0.1798
Rwork	0.177
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nqz
RMSD bond length	0.009
RMSD bond angle	1.069
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.9_1682)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.870	2.123
High resolution limit [Å]	2.030	2.050
Rmerge	0.079	1.382
Number of reflections	52595
<I/σ(I)>	16.94	1.71
Completeness [%]	99.9	99.9
Redundancy	11.5	9.8
CC(1/2)	0.999	0.583

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.8M Sodium phosphate monobasic, 0.8M pottassium phosphate dibasic, 0.1M HEPES pH 7.5