1BS3

P.SHERMANII SOD(FE+3) FLUORIDE

Experimental procedure

Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR591
Temperature [K]	295
Detector technology	AREA DETECTOR
Collection date	1997-09
Detector	SIEMENS
Spacegroup name	C 2 2 21
Unit cell lengths	79.420, 85.280, 108.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	9.000 - 1.550
R-factor	0.17 *
Rwork	0.174
R-free	0.20800 *
Starting model (for MR)	1ar5
RMSD bond length	0.005
RMSD bond angle	21.400 *
Data reduction software	SAINT
Data scaling software	SAINT
Phasing software	X-PLOR (3.851)
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.700	1.620
High resolution limit [Å]	1.550	1.550
Rmerge	0.036 *
Number of reflections	45923 *
<I/σ(I)>	18	7.6
Completeness [%]	78.0 *	67
Redundancy	5.1 *	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6.1	4 *	pH 6.1

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	50 (mg/ml)
2	1	drop	ammonium sulfate	2.15 (M)
3	1	reservoir	potassium phosphate	50 (mM)
4	1	reservoir	ammonium sulfate