1DRM

CRYSTAL STRUCTURE OF THE LIGAND FREE BJFIXL HEME DOMAIN

Replaces:  1BV6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Spacegroup name	H 3 2
Unit cell lengths	128.800, 128.800, 58.900
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.400
R-factor	0.199
Rwork	0.199
R-free	0.24800
RMSD bond length	0.014
RMSD bond angle	1.675
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASES
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	20.000
High resolution limit [Å]	2.400	2.400
Rmerge	0.076	0.221
Total number of observations	31111 *
Number of reflections	7104
Completeness [%]	97.0	98

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	7.5	4 *	Sodium Chloride, MPD, HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
1	Vapor diffusion *	7.5	4 *	Sodium Chloride, MPD, HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
1	Vapor diffusion *	7.5	4 *	Sodium Chloride, MPD, HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K
1	Vapor diffusion *	7.5	4 *	Sodium Chloride, MPD, HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir		4.5 (M)
2	1	reservoir	MPD	5 (%)
3	1	reservoir	HEPES	0.1 (M)