4IDT

Crystal Structure of NIK with 11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine (T28)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Spacegroup name	P 41
Unit cell lengths	84.530, 84.530, 117.947
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.772 - 2.400
R-factor	0.1929
Rwork	0.191
R-free	0.22760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.118
Data scaling software	SCALA (3.1.20)
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	84.535	84.535	2.530
High resolution limit [Å]	2.400	7.590	2.400
Rmerge	0.085	0.035	0.397
Total number of observations		4009	17587
Number of reflections	32431
<I/σ(I)>	12.8	13.8	1.8
Completeness [%]	100.0	99.9	100
Redundancy	3.7	3.8	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1