8XSV

crystal structure of PPAT mutant P8A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-01-17
Detector	MAR scanner 345 mm plate
Wavelength(s)	1
Spacegroup name	P 21 21 2
Unit cell lengths	95.893, 126.898, 89.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	89.980 - 2.000
R-factor	0.19842
Rwork	0.196
R-free	0.25016
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3otw
RMSD bond length	0.027
RMSD bond angle	2.485
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.980	2.050
High resolution limit [Å]	2.000	2.000
Number of reflections	75207	2116
<I/σ(I)>	21.6
Completeness [%]	97.9
Redundancy	2.3
CC(1/2)	0.960	0.750

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Lithium sulfate, PEG500 MME