4WWL

E. coli 5'-nucleotidase mutant I521C labeled with MTSL (intermediate form)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-05-09
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54179
Spacegroup name	P 41 2 2
Unit cell lengths	68.890, 68.890, 307.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.180 - 2.230
R-factor	0.1559
Rwork	0.155
R-free	0.18660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hp1
RMSD bond length	0.010
RMSD bond angle	1.080
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	AMoRE
Refinement software	BUSTER (2.10.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.180	2.290
High resolution limit [Å]	2.230	2.230
Rmerge	0.048	0.102
Number of reflections	36649
<I/σ(I)>	40.3
Completeness [%]	97.9	96.8
Redundancy	12	8.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	100 mM Bis-Tris pH 5.5, 2 M ammonium sulfate