Experiment: 1BZ0

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2HHB	HBA STRUCTURE IN PDB FILE 2HHB

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.5		2.3 M AMMONIUM SULFATE 0.3 M AMMONIUM PHOSPHATE PH 6.5 10 MM FERROUS CITRATE

Crystal Properties
Matthews coefficient	Solvent content
2.19	44

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	295	AREA DETECTOR	SDMS		1990-06-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RU200

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	1.5	25	95.8	0.0521	0.0521	15.6	9.8		84641

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)
	1.5	1.62	80.1		0.166	0.166	3.25	4.1

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	OTHER	APOSTERIORI	HBA STRUCTURE IN PDB FILE 2HHB	1.5	8	2	87017	75112	7534	83.9	0.167	0.208	OTHER	20.2

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	32.4
p_staggered_tor	19.6
p_scangle_it	11.685
p_scbond_it	8.083
p_mcangle_it	3.528
p_planar_tor	3.1
p_mcbond_it	2.6464
p_singtor_nbd	0.168
p_multtor_nbd	0.16
p_chiral_restr	0.151

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	32.4
p_staggered_tor	19.6
p_scangle_it	11.685
p_scbond_it	8.083
p_mcangle_it	3.528
p_planar_tor	3.1
p_mcbond_it	2.6464
p_singtor_nbd	0.168
p_multtor_nbd	0.16
p_chiral_restr	0.151
p_xyhbond_nbd	0.136
p_planar_d	0.051
p_angle_d	0.031
p_bond_d	0.014
p_plane_restr	0.014
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor