8XSC

PPAT in complex with Ppant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL15A1
Synchrotron site	NSRRC
Beamline	BL15A1
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-01-15
Detector	MAR scanner 345 mm plate
Wavelength(s)	1
Spacegroup name	H 3
Unit cell lengths	79.072, 79.072, 147.274
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.060 - 1.960
R-factor	0.16324
Rwork	0.160
R-free	0.21918
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3otw
RMSD bond length	0.010
RMSD bond angle	1.680
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.060	2.030
High resolution limit [Å]	1.960	1.960
Number of reflections	24689	2504
<I/σ(I)>	36.96
Completeness [%]	99.9
Redundancy	5.6
CC(1/2)	0.960	0.750

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	NaCl, sodium acetate , Li2SO4