1NUS

CRYSTAL STRUCTURE OF HUMAN CYTOSOLIC NMN/NaMN ADENYLYLTRANSFERASE COMPLEXED WITH ATP ANALOG AND NMN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2002-07-12
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	79.036, 79.036, 145.987
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.700 - 2.200
R-factor	0.197
Rwork	0.197
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kqn
RMSD bond length	0.011
RMSD bond angle	1.410 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.051 *	0.463 *
Total number of observations	177058 *
Number of reflections	24193 *
<I/σ(I)>	43.4	3.7
Completeness [%]	99.6 *	100
Redundancy	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	NA CADODALYTE, LITHIUM SULPHATE, PEG 400, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	20 (mg/ml)
2	1	reservoir	sodium cacodylate	100 (mM)	pH6.0-7.0
3	1	reservoir		200 (mM)
4	1	reservoir	PEG400	20-25 (%)