2R1J

Crystal Structure of the P22 c2 Repressor protein in complex with the synthetic operator 9T

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1
Spacegroup name	P 43
Unit cell lengths	64.105, 64.105, 101.685
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.000 - 1.530
Rwork	0.204
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.334
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.000	1.570
High resolution limit [Å]	1.530	1.530
Rmerge		0.659
Number of reflections	60878
<I/σ(I)>	47.1	2.12
Completeness [%]	99.4	99.3
Redundancy	5.8	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.8	277	The initial crystallization solution contained 0.42 mM P22R NTD, 0.42 mM duplex d(5 TATTTAAGATATCTTAAATG3 ) -d(5 CATTTAAGATATCTTAAATA3 ), 45 mM Tris.HCl (pH 7.8), 19 mM NaCl, 1.9 mM glycerol, 11% PEG 400, 4.5 mM LiCl, 2.3mM MgCl2 and 0.91% MPD in a volume of 5.3 ul. The crystallization solution was equilibrated against a reservoir of 100 mM Tris.HCl (pH 7.8), 25% PEG 400, 10 mM LiCl, 5 mM MgCl2 and 2% MPD, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	Tris.HCl
10	1	2	LiCl
11	1	2	MgCl2
12	1	2	MPD
2	1	1	NaCl
3	1	1	glycerol
4	1	1	PEG 400
5	1	1	LiCl
6	1	1	MgCl2
7	1	1	MPD
8	1	2	Tris.HCl
9	1	2	PEG 400