4VHB

THIOCYANATE ADDUCT OF THE BACTERIAL HEMOGLOBIN FROM VITREOSCILLA SP.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1996-11-15
Detector	MARRESEARCH
Spacegroup name	P 1 21 1
Unit cell lengths	62.620, 40.380, 62.780
Unit cell angles	90.00, 105.93, 90.00

Refinement procedure

Resolution	15.000 - 1.800
Structure solution method	OTHER
RMSD bond length	0.015
RMSD bond angle	2.580
Data reduction software	MOSFLM
Data scaling software	SCALEPACK
Phasing software	CCP4
Refinement software	TNT (5E)

Data quality characteristics

	Overall
Low resolution limit [Å]	15.000
High resolution limit [Å]	1.800
Rmerge	0.070 *
Total number of observations	28861 *
Number of reflections	9310
<I/σ(I)>	20
Completeness [%]	100.0
Redundancy	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	6.4	4.0 *	AMMONIUM SULFATE 1.3M, 0.1 M PYROPHOSPHATE, 3% ETHYLENE GLYCOLE, PH 6.4. THIOCYANATE SOAKING CONDITION: 0.5M SCN FOR 30 MIN.

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	ammonium sulfate	1.3 (M)
2	1	reservoir	pyrophosphate	0.10 (M)
3	1	reservoir	ethylene glycol	3 (%(v/v))