3RMT

Crystal structure of putative 5-enolpyruvoylshikimate-3-phosphate synthase from Bacillus halodurans C-125

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-30
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	87.856, 140.748, 193.625
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.800
R-factor	0.22551
Rwork	0.222
R-free	0.28626
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rf4
RMSD bond length	0.008
RMSD bond angle	1.207
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.850
High resolution limit [Å]	2.800	7.590	2.800
Rmerge	0.105	0.030
Number of reflections	59796
<I/σ(I)>	6.4
Completeness [%]	99.7	100	96.5
Redundancy	7.1	7.1	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	298	2.0 M amm. sulfate, 0.1 M sodium acetate, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 298K