5J62

FMN-dependent Nitroreductase (CDR20291_0684) from Clostridium difficile R20291

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-05-19
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.98
Spacegroup name	P 41 21 2
Unit cell lengths	100.323, 100.323, 99.921
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.470 - 2.150
R-factor	0.1698
Rwork	0.167
R-free	0.21750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	ensemble model of 3PXV and 3EK3
RMSD bond length	0.017
RMSD bond angle	1.766
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.190
High resolution limit [Å]	2.150	5.830	2.150
Rmerge	0.076	0.032	0.742
Rmeas	0.078	0.032	0.775
Rpim	0.016	0.007	0.218
Total number of observations	678045
Number of reflections	28386
<I/σ(I)>	6.6
Completeness [%]	100.0	99.7	99.9
Redundancy	23.9	23.7	11.9
CC(1/2)		1.000	0.816

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	295	0.1 M sodium citrate, pH 5.6 10% PEG 1500