4IDV

Crystal Structure of NIK with compound 4-{3-[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]-1H-indol-5-yl}-2-methylbut-3-yn-2-ol (13V)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Spacegroup name	P 21 21 21
Unit cell lengths	45.378, 146.014, 254.701
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.140 - 2.900
R-factor	0.2066
Rwork	0.203
R-free	0.26940
Structure solution method	MOLECULAR REPLACEMENT
Data scaling software	SCALA (3.2.5)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	127.350	42.718	3.060
High resolution limit [Å]	2.900	9.170	2.900
Rmerge	0.144	0.050	0.666
Total number of observations		6763	12962
Number of reflections	31375
<I/σ(I)>	9.3	12.2	1
Completeness [%]	81.3	87	63.8
Redundancy	3.7	5.8	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1