4E16

Precorrin-4 C(11)-methyltransferase from Clostridium difficile

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	2011-06-17
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	P 43 21 2
Unit cell lengths	60.245, 60.245, 147.955
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.000 - 2.490
R-factor	0.2069
Rwork	0.204
R-free	0.25830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ndc
RMSD bond length	0.015
RMSD bond angle	1.983
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.797	50.000	2.530
High resolution limit [Å]	2.490	6.750	2.490
Rmerge	0.098	0.071	0.924
Number of reflections	10113
<I/σ(I)>	11.6		2.59
Completeness [%]	99.3	91.1	97.1
Redundancy	12.1	9.7	8.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	289	20% PEG3350, 0.2 M sodium thiocyanate, pH 6.9, VAPOR DIFFUSION, SITTING DROP, temperature 289K