8SD5

Crystal structure of HPPK from Methanocaldococcus jannaschii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-27
Detector	RAYONIX MX300-HS
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	73.729, 75.744, 179.578
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.930 - 2.802
R-factor	0.2447
Rwork	0.243
R-free	0.29000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.123
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((dev_3352))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.900
High resolution limit [Å]	2.800	6.020	2.800
Rmerge	0.072	0.032	0.326
Rmeas	0.081	0.035	0.411
Rpim	0.037	0.014	0.245
Number of reflections	22509	2676	1601
<I/σ(I)>	9.1
Completeness [%]	88.3	97.7	64.1
Redundancy	3.8	5.8	1.8
CC(1/2)		1.000	0.587

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	Lithium sulphate, PEG1000