5C6E

Joint X-ray/neutron structure of equine cyanomet hemoglobin in R state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	2009-09-16
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	108.860, 63.160, 54.710
Unit cell angles	90.00, 110.75, 90.00

Refinement procedure

Resolution	21.580 - 2.000
Rwork	0.301
R-free	0.33400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.100
Data reduction software	MOSFLM (LAUENORM)
Data scaling software	SCALA
Phasing software	CNS (nCNS 1.0.0)
Refinement software	nCNS (1.0.0)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.200	2.110	1.790
High resolution limit [Å]	1.700	2.000	1.700
Rmerge	0.064	0.356	0.287
Number of reflections	35839
<I/σ(I)>	12.9	1.4	3.9
Completeness [%]	94.6	67.9	91.1
Redundancy	3.8	1.9	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE	7.2	290	ammonium sulfate,HEPES
1	BATCH MODE	7.2	290	ammonium sulfate,HEPES