7BVJ

UDP-N-acetylglucosamine 3-dehydrogenase GnnA from Acidithiobacillus ferrooxidans (P21)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13B1
Synchrotron site	NSRRC
Beamline	BL13B1
Temperature [K]	100
Detector technology	CCD
Collection date	2019-12-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.999999
Spacegroup name	P 1 21 1
Unit cell lengths	72.809, 80.057, 107.211
Unit cell angles	90.00, 95.02, 90.00

Refinement procedure

Resolution	19.800 - 2.150
R-factor	0.2186
Rwork	0.216
R-free	0.27190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4koa 4h3v 4fb5 5yab 4hkt 3ezy
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.17.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.800	19.800	2.200
High resolution limit [Å]	2.150	10.080	2.150
Rmerge	0.293	0.228	1.106
Rmeas	0.315	0.248	1.208
Rpim	0.115	0.095	0.475
Total number of observations	499713	3964	29924
Number of reflections	66811	593	4477
<I/σ(I)>	5.1	8.6	2.2
Completeness [%]	99.8	86.1	100
Redundancy	7.5	6.7	6.7
CC(1/2)	0.976	0.963	0.229

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	5.5	289	100 mM Bis-Tris, 200 mM NaCl, 25% PEG 3350