2OOC

Crystal structure of Histidine Phosphotransferase ShpA (NP_419930.1) from Caulobacter crescentus at 1.52 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-01-18
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837
Spacegroup name	P 32 2 1
Unit cell lengths	62.373, 62.373, 115.574
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.890 - 1.520
R-factor	0.168
Rwork	0.166
R-free	0.20200
Structure solution method	MAD
RMSD bond length	0.018
RMSD bond angle	1.704
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.890	28.940	1.560
High resolution limit [Å]	1.520	6.800	1.520
Rmerge	0.068	0.045	0.811
Total number of observations		4143	15275
Number of reflections	40951
<I/σ(I)>	6.2	12.5	0.9
Completeness [%]	100.0	98.7	100
Redundancy	6.9	7.7	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	277	NANODROP, 1.5% polyethylene glycol 400, 15.0% Glycerol, 1.9M ammonium sulfate, 0.1M HEPES pH 6.9, VAPOR DIFFUSION, SITTING DROP, temperature 277K
2	VAPOR DIFFUSION, SITTING DROP	6.9	277	NANODROP, 1.5% polyethylene glycol 400, 15.0% Glycerol, 1.9M ammonium sulfate, 0.1M HEPES pH 6.9, VAPOR DIFFUSION, SITTING DROP, temperature 277K