8XRW

crystal structure of HpPPAT in complex with ATP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-01-09
Detector	MAR CCD 300 mm
Wavelength(s)	1.0
Spacegroup name	P 1
Unit cell lengths	67.150, 82.060, 105.512
Unit cell angles	88.02, 73.55, 87.14

Refinement procedure

Resolution	101.170 - 2.200
R-factor	0.20533
Rwork	0.203
R-free	0.24833
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3otw
RMSD bond length	0.017
RMSD bond angle	1.854
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	101.170	2.200
High resolution limit [Å]	2.120	2.120
Number of reflections	121952	121952
<I/σ(I)>	18.51
Completeness [%]	97.8
Redundancy	2
CC(1/2)	0.925	0.750

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG1000, citrate phosphate, ATP, Li2SO4