3TLD

Crystal Structure of Y29F mutant of Vitreoscilla hemoglobin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	110
Detector technology	CCD
Collection date	2009-08-12
Detector	RAYONIX MX-225
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	61.614, 41.068, 62.395
Unit cell angles	90.00, 105.58, 90.00

Refinement procedure

Resolution	31.575 - 1.896
R-factor	0.1668
Rwork	0.165
R-free	0.18880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.081
Data reduction software	X-GEN
Data scaling software	X-GEN
Phasing software	PHASER
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.500	31.000	1.833
High resolution limit [Å]	1.770	3.810	1.770
Rmerge	0.059	0.045	0.238
Number of reflections	27232
<I/σ(I)>	16.44	35.1	3.29
Completeness [%]	92.8	98.7	61.7
Redundancy	3.17	3.37	1.49

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	298	30 mg/mL protein in 1.2M (NH4)2SO4, 0.05M NaH2P2O7, 3% Ethylene Glycol, streak-seeded, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K