5J6C

FMN-dependent Nitroreductase (CDR20291_0767) from Clostridium difficile R20291

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-08
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	67.908, 70.732, 87.882
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.941 - 2.096
R-factor	0.1899
Rwork	0.186
R-free	0.24090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3m5k
RMSD bond length	0.007
RMSD bond angle	0.914
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.109	0.064	0.454
Rmeas	0.129	0.078	0.544
Rpim	0.067	0.043	0.295
Total number of observations	86479
Number of reflections	25340
<I/σ(I)>	5.8
Completeness [%]	99.3	98	99.4
Redundancy	3.4	3	3.1
CC(1/2)		0.990	0.814

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2M di-hydrogen ammonium citrate 20% PEG 3350