3QGK

3.0 A Model of Iron Containing Urease UreA2B2 from Helicobacter mustelae (refined w/ no ordered solvent)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2010-09-27
Detector	ADSC QUANTUM 315r
Spacegroup name	I 2 2 2
Unit cell lengths	166.980, 223.940, 395.870
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.290 - 3.000
R-factor	0.1781
Rwork	0.177
R-free	0.19650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ejx
RMSD bond length	0.009
RMSD bond angle	1.170
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.18)
Phasing software	PHASER (2.2.4)
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	67.292	67.292	3.160
High resolution limit [Å]	2.998	9.490	3.000
Rmerge	0.201	0.048	0.809
Total number of observations		80296	102307
Number of reflections	145678
<I/σ(I)>	9.3	12.7	0.9
Completeness [%]	98.6	99.7	94.3
Redundancy	8.8	16.2	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	293	6.7 mg/ml protein, 6.7 mM Tris, 20% MPD, 0.07 M sodium acetate, 0.013 M calcium chloride, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 293K