4EPB

Final Urease Structure for Radiation Damage Experiment at 100 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-03-24
Detector	ADSC QUANTUM 270
Wavelength(s)	.917
Spacegroup name	I 21 3
Unit cell lengths	169.212, 169.212, 169.212
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.890 - 1.750
R-factor	0.1726
Rwork	0.171
R-free	0.19680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.090
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	BUSTER (2.8.0)
Refinement software	BUSTER-TNT

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.780
High resolution limit [Å]	1.750	4.750	1.750
Rmerge	0.048	0.032	0.639
Number of reflections	80390
<I/σ(I)>	17.5
Completeness [%]	99.5	94.2	100
Redundancy	4.4	4.4	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	lithium sulfate, hepes, EDTA, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K