5E6E

Crystal Structure of Carbonmonoxy Sickle Hemoglobin in R-State Conformation

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-04-01
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 41 21 2
Unit cell lengths	53.352, 53.352, 191.068
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.610 - 1.760
Rwork	0.193
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ljw
RMSD bond length	0.011
RMSD bond angle	1.900
Data reduction software	d*TREK
Data scaling software	d*TREK (9.2SSI)
Phasing software	PHENIX
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.350	53.350	1.820
High resolution limit [Å]	1.760	3.790	1.760
Rmerge	0.062	0.049	0.175
Total number of observations	131289	14369	3651
Number of reflections	27374
<I/σ(I)>	14.7	28.8	3.9
Completeness [%]	95.9	98.4	72.9
Redundancy	4.76	4.56	1.81

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION	6.6	293	3.2 M phosphate