1JJ6

Testing the Water-Mediated Hin Recombinase DNA Recognition by Systematic Mutations.

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	CCD
Collection date	1999-06-01
Spacegroup name	C 2 2 21
Unit cell lengths	86.796, 82.120, 45.234
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.300
R-factor	0.238
Rwork	0.238
R-free	0.28070
Structure solution method	MIRAS
Starting model (for MR)	MIRAS PHASES
RMSD bond length	0.011
RMSD bond angle	18.160 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.400
High resolution limit [Å]	2.300	2.300
Rmerge	0.067 *	0.190 *
Number of reflections	6695
<I/σ(I)>	21.07	6.34
Completeness [%]	89.5	55.3 *
Redundancy	43

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	8.5	4 *	Hanging drop vapor diffusion at 4C, with initial concentration in drop of 0.13 mM DNA, 0.33 mM Hin, 46 mM Tris (pH 8.5), 46 mM CaCl2, 63 mM NaCl, 11.6% v/v PEG400, and 2.03 mM Na cacodylate. Reservoir solution contains 100 mM Tris (pH 8.5), 100 mM CaCl2, 100 mM NaCl, and 25% PEG400. Concentration of PEG400 in reservoir solution was increased in 5% increments to 35%., VAPOR DIFFUSION, HANGING DROP, temperature 280K

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	DNA
10	1	2	NaCl
11	1	2	PEG 400
2	1	1	HIN
3	1	1	Tris
4	1	1	CaCl2
5	1	1	NaCl
6	1	1	PEG 400
7	1	1	sodium cacodylate
8	1	2	Tris
9	1	2	CaCl2

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir		100 (mM)	pH8.5
2	1	reservoir	PEG400	25 (%)