4XYX

NanB plus Optactamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2014-12-12
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	75.603, 82.648, 116.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.100
R-factor	0.1885
Rwork	0.186
R-free	0.23310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vw2
RMSD bond length	0.020
RMSD bond angle	2.371
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.6.0117)

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	0.071	0.056	0.221
Total number of observations	234475
Number of reflections	42642
<I/σ(I)>	18.4
Completeness [%]	98.6	97.5	92.6
Redundancy	5.5	5.5	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	100mM Imidazole pH8, 5% PEG8000