1VDH

Structure-based functional identification of a novel heme-binding protein from thermus thermophilus HB8

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	CCD
Collection date	2001-12-03
Detector	RIGAKU JUPITER 210
Wavelength(s)	0.9791, 0.9797, 1.020
Spacegroup name	P 21 21 21
Unit cell lengths	99.738, 123.136, 131.439
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.990 - 2.000
R-factor	0.188
Rwork	0.188
R-free	0.21800
Structure solution method	MAD
RMSD bond length	0.006
RMSD bond angle	1.200
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.090	0.165
Number of reflections	107812
<I/σ(I)>	15.7	8.2
Completeness [%]	98.4	99.6
Redundancy	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.4	293	30% ethylene glycol, 0.1M sodium acetate, pH 4.4, VAPOR DIFFUSION, SITTING DROP, temperature 293K
1	VAPOR DIFFUSION, SITTING DROP	4.4	293	30% ethylene glycol, 0.1M sodium acetate, pH 4.4, VAPOR DIFFUSION, SITTING DROP, temperature 293K