1A3Q

HUMAN NF-KAPPA-B P52 BOUND TO DNA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	1996-11
Detector	MARRESEARCH
Spacegroup name	P 21 21 21
Unit cell lengths	44.200, 121.000, 134.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 2.100
R-factor	0.219 *
Rwork	0.219
R-free	0.32000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	MODIFIED HUMAN NF-KAPPAB P50-DNA COMPLEX PDB ENTRY
RMSD bond length	0.013
RMSD bond angle	1.640 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.200
High resolution limit [Å]	2.100	2.100
Rmerge	0.061 *	0.312 *
Total number of observations	124281 *
Number of reflections	39642	4127 *
<I/σ(I)>	10.5	2.63
Completeness [%]	91.8	78.1
Redundancy	3.1	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	20 *	THE PROTEIN-DNA COMPLEX WAS CRYSTALLIZED USING THE HANGING DROP METHOD. THE RESERVOIR SOLUTION CONTAINED 5% PEG 4000, 5 MM MGSO4, 50 MM MES PH 6.0 AND 3 MM DTT. DROPS CONTAINED A 1:1 MIXTURE OF COMPLEX SOLUTION AND RESERVOIR SOLUTION., vapor diffusion - hanging drop

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	PEG 4000
2	1	1	MGSO4
3	1	1	MES
4	1	1	DTT
5	1	2	PEG 4000
6	1	2	MGSO4
7	1	2	MES
8	1	2	DTT

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	P52 homodimer	10 (mg/ml)
10	1	reservoir	dithiothreitol	3 (mM)
2	1	drop	DNA duplex	5 (mg/ml)
3	1	drop	HEPES	5 (mM)
4	1	drop		50 (mM)
5	1	drop		2.5 (mM)
6	1	drop	dithiothreitol	1.5 (mM)
7	1	reservoir	HEPES	10 (mM)
8	1	reservoir		100 (mM)
9	1	reservoir		5 (mM)