1JJ8

Testing the Water-Mediated HIN Recombinase DNA Recognition by Systematic Mutations

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1995-09-01
Detector	RIGAKU
Spacegroup name	C 2 2 21
Unit cell lengths	66.328, 68.693, 62.136
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.750
R-factor	0.2134
Rwork	0.213
R-free	0.27710
Structure solution method	SIRAS
Starting model (for MR)	SIRAS PHASES
RMSD bond length	0.009
RMSD bond angle	19.410 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.870
High resolution limit [Å]	2.750	2.750
Rmerge	0.081 *	0.222 *
Number of reflections	3765
<I/σ(I)>	19.6	4.5
Completeness [%]	96.5	91.6 *
Redundancy	15. *	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	4.6	21 *	0.08 MM DNA, 0.04 MM HIN, 25 MM NA ACETATE (PH 4.6), 25 MM MGCL2, 8 MM NACL, 6.3% V/V PEG400, AND 1.25 MM NA CACODYLATE. RESERVOIR SOLUTION CONTAINS 100 MM NA ACETATE (PH 4.6), 100 MM MGCL2, AND 25% PEG400. CONCENTRATION OF PEG400 IN RESERVOIR SOLUTION WAS INCREASED IN 5% INCREMENTS TO 35%. CONDITIONS FOR NATIVE ARE THE SAME EXCEPT THE CONCENTRATION OF MGCL2 IS 5 TIMES SMALLER., pH 4.60, VAPOR DIFFUSION, HANGING DROP

Crystallization Reagents

ID	crystal ID	solution ID	reagent name	concentration	details
1	1	1	DNA
10	1	2	PEG 400
2	1	1	HIN
3	1	1	sodium acetate
4	1	1	MgCl2
5	1	1	NaCl
6	1	1	PEG 400
7	1	1	sodium cacodylate
8	1	2	sodium acetate
9	1	2	MgCl2

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir		20-100 (mM)
2	1	reservoir		100 (mM)	pH4.6
3	1	reservoir	PEG400	25 (%)