3M3H

1.75 Angstrom resolution crystal structure of an orotate phosphoribosyltransferase from Bacillus anthracis str. 'Ames Ancestor'

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-04
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 41 21 2
Unit cell lengths	56.762, 56.762, 113.708
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.430 - 1.750
R-factor	0.18136
Rwork	0.179
R-free	0.22285
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3dez
RMSD bond length	0.010
RMSD bond angle	1.280
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.063	0.524
Number of reflections	19414
<I/σ(I)>	27.8	5.7
Completeness [%]	99.4	100
Redundancy	13.7	13.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	295	7.7 mg/mL in 10 mM Tris/HCl pH 8.3, 0.5 M NaCl, 5 mM BME. Classic II condition (CS2) A8 (#8). Cryo condition 2.5 M KCl and 25% sucrose. VAPOR DIFFUSION, SITTING DROP, temperature 295K