4UBP

STRUCTURE OF BACILLUS PASTEURII UREASE INHIBITED WITH ACETOHYDROXAMIC ACID AT 1.55 A RESOLUTION

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	1998-04-30
Detector	MARRESEARCH
Spacegroup name	P 63 2 2
Unit cell lengths	130.880, 130.880, 189.000
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.700 * - 1.550
R-factor	0.151 *
Rwork	0.151
R-free	0.19000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ubp
RMSD bond length	0.013
RMSD bond angle	0.030
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.500 *	1.580
High resolution limit [Å]	1.550	1.550
Rmerge	0.071	0.479
Total number of observations	3612270 *
Number of reflections	138830
<I/σ(I)>	15.03	2.23
Completeness [%]	99.5	99.5 *
Redundancy	26.02	4.29

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.5 *	20 *	ATED AMMONIUM SULPHATE, 1.2 M LICL), DROXAMIC ACID, 1OOMM SODIUM CITRATE PH 6.3. HANGING DROP 20 C, 3 UL PROTEIN SOLUTION (11 MG/ML IN 20 MM TRIS HCL PH 8.0 + 4MM ACETOHYDROXAMIC ACID) + 3 MICROLITERS PRECIPITANT SOLUTION, pH 6.30

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	urease	11 (mg/ml)
2	1	drop	sodium phosphate	50 (mM)
3	1	drop		50 (mM)
4	1	drop	Tris-HCl	20 (mM)
5	1	drop	AHA	4 (mM)
6	1	reservoir		1.2 (M)
7	1	reservoir	sodium citrate	100 (mM)
8	1	reservoir	AHA	4 (mM)