1KR2

CRYSTAL STRUCTURE OF HUMAN NMN/NAMN ADENYLYL TRANSFERASE COMPLEXED WITH TIAZOFURIN ADENINE DINUCLEOTIDE (TAD)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2001-09-02
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	131.477, 89.391, 137.753
Unit cell angles	90.00, 117.42, 90.00

Refinement procedure

Resolution	20.000 - 2.250 *
Rwork	0.203
R-free	0.23000 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1kr2
RMSD bond length	0.014 *
RMSD bond angle	1.700
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000
High resolution limit [Å]	2.250 *
Rmerge	0.043	0.292 *
Total number of observations	453541 *
Number of reflections	132752
<I/σ(I)>	30.7
Completeness [%]	98.7	85.5 *
Redundancy	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.2 *	20 *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	25 (mg/ml)
2	1	drop	HEPES	100 (mM)	pH7.2
3	1	drop		0.5 (M)
4	1	drop	dithiothreitol	2 (mM)
5	1	drop	EDTA	1 (mM)
6	1	drop	Brij-35	0.03 (%)
7	1	drop	NAD	10 (mM)
8	1	reservoir	sodium acetate	0.1 (M)	pH4.2-4.6
9	1	reservoir	sodium formate	1.6-1.8 (M)