5VNV

Crystal structure of Nb.b201

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	80
Detector technology	PIXEL
Collection date	2016-07-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.033
Spacegroup name	I 41 2 2
Unit cell lengths	106.751, 106.751, 52.232
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.900 - 1.400
R-factor	0.1844
Rwork	0.183
R-free	0.21360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5imm
RMSD bond length	0.008
RMSD bond angle	0.994
Data reduction software	XDS (Nov 1, 2016)
Data scaling software	XDS (Nov 1, 2016)
Phasing software	PHASER (2.7.16)
Refinement software	PHENIX ((1.11.1_2575-0000))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.900	1.480
High resolution limit [Å]	1.400	1.400
Number of reflections	29224	4153
<I/σ(I)>	11.85	1.2
Completeness [%]	97.3	87
Redundancy	6.4	5.2
CC(1/2)	0.998	0.560

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293	Potassium formate, BIS-TRIS propane pH 9, PEG MME 2000, Sodium chloride, HEPES pH 7.5