3K1M

Crystal Structure of full-length BenM, R156H mutant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-12
Detector	MAR CCD 165 mm
Wavelength(s)	0.97934
Spacegroup name	P 2 2 21
Unit cell lengths	69.997, 70.789, 186.275
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.770 - 2.290
R-factor	0.148
Rwork	0.147
R-free	0.17900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2f97
RMSD bond length	0.008
RMSD bond angle	1.037
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC (5.5.0088)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.340
High resolution limit [Å]	2.290	2.290
Rmerge	0.071	0.507
Number of reflections	41907
<I/σ(I)>	13.7	3.81
Completeness [%]	99.6	100
Redundancy	5.6	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH UNDER OIL		295	5mcL precipitant and 4 mcL protein solution. Precipitant: 80% Crystal Screen 2 (CS-2, Hampton Research) condition 31, 20% CS-2 condition 26 Protein: 30 mM Tris, 0.5 M NaCl, 10% glycerol, 250 mM imidazole, 10 mM mercaptolethanol, pH 9.0, MICROBATCH UNDER OIL, temperature 295K