3NML

Sperm whale myoglobin mutant H64W carbonmonoxy-form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-04-10
Detector	RIGAKU RAXIS
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	38.930, 46.960, 89.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.711 - 1.680
R-factor	0.1689
Rwork	0.166
R-free	0.19600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2mbw
RMSD bond length	0.019
RMSD bond angle	1.242
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	CNS
Refinement software	PHENIX (1.6.1_357)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	41.590	41.590	1.740
High resolution limit [Å]	1.680	3.620	1.680
Rmerge	0.041	0.029	0.159
Total number of observations		7704	5738
Number of reflections	19145
<I/σ(I)>	19.7	51.6	7
Completeness [%]	98.9	99.5	94.7
Redundancy	3.71	3.61	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Batch Method	9	293	Protein solution (20mg/ml protein in 0.02m Tris-HCl ph9.0) mixed with mother liquor (3.2m ammonium sulphate, 0.05m tris-hcl, ph9.0) for final concentrations of 2.5m ammonium sulphate, Batch Method, temperature 293K