Experiment: 1AJ9

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1HCO	PDB ENTRY 1HCO

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	batch method	6.7		PROTEIN WAS BATCH CRYSTALLIZED IN 2.5 M SODIUM/POTASSIUM PHOSPHATE, PH 6.7, AND 1% (W/V) CARBOXYHEMOGLOBIN., batch method

Crystal Properties
Matthews coefficient	Solvent content
2.23	45

Symmetry
Space Group	P 41 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	273	AREA DETECTOR	SIEMENS	MONOCHROMATOR	1996-04-16	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RUH2R

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2.2	6	80	0.11	0.11	7.3	4.8		12412		1

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	2.2	2.3	66		0.369	0.369	2.3	2.8

Statistics
Diffraction ID	Structure Solution Method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	PDB ENTRY 1HCO	2.2	6	1	59019		80	0.155		24.05

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	32.8
p_staggered_tor	21.4
p_planar_tor	3.4
p_scangle_it	1.955
p_scbond_it	1.278
p_mcangle_it	1.149
p_mcbond_it	0.691
p_multtor_nbd	0.23
p_chiral_restr	0.216
p_singtor_nbd	0.204

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	32.8
p_staggered_tor	21.4
p_planar_tor	3.4
p_scangle_it	1.955
p_scbond_it	1.278
p_mcangle_it	1.149
p_mcbond_it	0.691
p_multtor_nbd	0.23
p_chiral_restr	0.216
p_singtor_nbd	0.204
p_hb_or_metal_coord	0.189
p_xyhbond_nbd	0.189
p_planar_d	0.04
p_angle_d	0.039
p_plane_restr	0.023
p_bond_d	0.018
p_angle_deg
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor