5EQT

crystal structure of the ATPase domain of PAN from Pyrococcus horikoshii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-10-31
Detector	PSI PILATUS 6M
Wavelength(s)	0.9537
Spacegroup name	C 1 2 1
Unit cell lengths	114.344, 46.488, 56.428
Unit cell angles	90.00, 115.18, 90.00

Refinement procedure

Resolution	47.948 - 1.943
R-factor	0.2237
Rwork	0.223
R-free	0.23920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3h4m chain A
RMSD bond length	0.017
RMSD bond angle	1.621
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.946	47.946	2.050
High resolution limit [Å]	1.943	6.150	1.940
Rmerge		0.046	1.248
Rmeas	0.081
Rpim	0.031	0.020	0.576
Total number of observations	132669	4315	17090
Number of reflections	19463
<I/σ(I)>	9.7	28.9	1.1
Completeness [%]	97.7	99.8	93.1
Redundancy	6.8	6.4	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	NaCH3COO 0.1 M pH 5.5, NH4PO4 0.6 M