2NSS

Nitrobenzene Modified Horse Heart Myoglobin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-05-10
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54180
Spacegroup name	P 1 21 1
Unit cell lengths	35.248, 28.847, 65.983
Unit cell angles	90.00, 105.63, 90.00

Refinement procedure

Resolution	19.740 - 2.000
R-factor	0.189
Rwork	0.181
R-free	0.26600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1npg
RMSD bond length	0.024
RMSD bond angle	1.950
Data reduction software	d*TREK
Data scaling software	d*TREK (9.2D)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	21.910	21.910	2.070
High resolution limit [Å]	2.000	4.300	2.000
Rmerge	0.079	0.039	0.314
Total number of observations		4531	3872
Number of reflections	8578
<I/σ(I)>	12.5	31.5	4.2
Completeness [%]	97.5	99.8	93.6
Redundancy	4.88	4.78	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	295	Ammonium sulfate, Tris-HCL, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 295K