1IE7

PHOSPHATE INHIBITED BACILLUS PASTEURII UREASE CRYSTAL STRUCTURE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7B
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1998-06-10
Detector	MARRESEARCH
Wavelength(s)	0.834
Spacegroup name	P 63 2 2
Unit cell lengths	131.489, 131.489, 189.489
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	12.000 * - 1.850
R-factor	0.173 *
Rwork	0.170
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ubp
RMSD bond length	0.012
RMSD bond angle	0.033
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000 *	1.880
High resolution limit [Å]	1.850	1.850
Rmerge	0.097	0.448
Total number of observations	381291 *
Number of reflections	82718 *
<I/σ(I)>	10.2	1.85
Completeness [%]	99.3	94.3
Redundancy	4.61 *	3.2 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8 *	20 *	1.8 M AMS, 100 mM Sodium Phosphate, pH 6.3, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	11 (mg/ml)
2	1	drop	sodium phosphate	50 (mM)	pH7.5
3	1	drop		50 (mM)
4	1	reservoir	ammonium sulfate	1.6-1.8 (M)
5	1	reservoir	sodium phosphate	100 (mM)	pH6.3