5C8O

Crystal structure of MoCVNH3 variant (Mo0v)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-01
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	37.411, 51.075, 43.243
Unit cell angles	90.00, 110.62, 90.00

Refinement procedure

Resolution	37.410 - 2.090
R-factor	0.22622
Rwork	0.220
R-free	0.28115
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1l5b 1y7m
RMSD bond length	0.007
RMSD bond angle	1.034
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0044)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.410	2.160
High resolution limit [Å]	2.090	2.090
Rmerge	0.073	0.179
Number of reflections	9051
<I/σ(I)>	10.5	2.1
Completeness [%]	99.2	96.7
Redundancy	2.66	1.68

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	298	~8-10 % (w/v) PEG 3350, 0.1 M sodium phosphate-citrate buffer, pH 4.2, 0.2 M NaCl