5E26

Crystal structure of human PANK2: the catalytic core domain in complex with pantothenate and adenosine diphosphate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-08-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97934
Spacegroup name	P 21 21 21
Unit cell lengths	108.874, 109.717, 142.571
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.010 - 2.140
R-factor	0.2146
Rwork	0.214
R-free	0.25050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sms
RMSD bond length	0.008
RMSD bond angle	1.282
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	100.000	2.180
High resolution limit [Å]	2.140	5.810	2.140
Rmerge	0.150	0.078	0.940
Rmeas	0.157	0.084
Rpim	0.057	0.030	0.351
Total number of observations	779699
Number of reflections	96028
<I/σ(I)>	5.1
Completeness [%]	100.0	99.7	100
Redundancy	8.1	7.6	8.1
CC(1/2)		0.996	0.791

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	2.4M Na Malonate pH 6.5, 0.1M TCEP HCl