3UBP

DIAMIDOPHOSPHATE INHIBITED BACILLUS PASTEURII UREASE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7A
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7A
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1997-07-24
Detector	MARRESEARCH
Spacegroup name	P 63 2 2
Unit cell lengths	131.532, 131.532, 188.451
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	18.000 - 2.000
R-factor	0.158
Rwork	0.158
R-free	0.20000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ubp
RMSD bond length	0.009
RMSD bond angle	0.028
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.040
High resolution limit [Å]	2.000	2.000
Rmerge	0.150	0.536
Total number of observations	874166 *
Number of reflections	65301
<I/σ(I)>	9.72	2.8
Completeness [%]	99.9	99.9
Redundancy	13.38	7.56

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.3		WELL SOLUTIONS: 1.9 M AMMONIUM SULPHATE, 4MM PHENYLPHOSPHORODIAMIDATE, 1OOMM SODIUM CITRATE PH 6.3. PROTEIN SOLUTION: 20 C, 3 MICROLITERS PROTEIN SOLUTION ( 11 MG/ML IN 20 MM TRIS HCL PH 8.0 + 4MM PHENYLPHOSPHORODIAMIDATE) + 3 MICROLITERS PRECIPITANT SOLUTION, VAPOR DIFFUSION, HANGING DROP

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	11 (mg/ml)
2	1	drop	Tris-HCl	20 (mM)
3	1	drop	PPD	4 (mM)
4	1	reservoir	sodium citrate	100 (mM)
5	1	reservoir	ammonium sulfate	1.9 (M)
6	1	reservoir	PPD	4 (mM)