6KH2

Crystal structure of Nicotinic acid mononucleotide adenylyltransferase mutant P22K/Y84V/Y118D/C132L/W176Y from Escherichia coli

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	CCD
Collection date	2018-05-27
Detector	MAR CCD 130 mm
Wavelength(s)	0.9798
Spacegroup name	P 1 21 1
Unit cell lengths	84.688, 130.209, 106.736
Unit cell angles	90.00, 103.50, 90.00

Refinement procedure

Resolution	48.700 - 3.040
R-factor	0.2336
Rwork	0.232
R-free	0.26790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1k4k
RMSD bond length	0.003
RMSD bond angle	0.740
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.150
High resolution limit [Å]	3.040	3.050
Rmerge	0.135	1.200
Number of reflections	27395	1736
<I/σ(I)>	4.85
Completeness [%]	71.2	68.7
Redundancy	1.8	1.7
CC(1/2)	0.964

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.1	300	1.4M Sodium phosphate monobasic monohydrate-Potassium phosphate dibasic, pH 8.1