6IHX

Crystal Structure Analysis of bovine Hemoglobin modified by SNP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-12-18
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9000
Spacegroup name	P 21 21 21
Unit cell lengths	65.117, 78.132, 109.539
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.500 - 1.460
R-factor	0.1464
Rwork	0.145
R-free	0.19960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1g09
RMSD bond length	0.007
RMSD bond angle	1.194
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.5.5)
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.490
High resolution limit [Å]	1.460	3.960	1.460
Rmerge	0.076	0.060	0.833
Rmeas	0.081	0.063	0.897
Rpim	0.026	0.020	0.320
Number of reflections	96527	5152	4759
<I/σ(I)>	7.1
Completeness [%]	99.4	99.2	99.7
Redundancy	8.7	9.6	7.4
CC(1/2)		0.998	0.728

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	COUNTER-DIFFUSION	6.9	293	25% PEG3,500, 0.2M potassium thiocyanate, 0.1M MES pH6.9