Experiment: 1BZ1

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1BZ0	HBA STRUCTURE, PDB FILE IN BNL-25483

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		1992-09-18	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	1.59	25	83.9	0.0528	0.0528	14	6.5		61802

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)
	1.59	1.72	66.6		0.196	0.1962	2.48	3.7

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	THROUGHOUT	HBA STRUCTURE, PDB FILE IN BNL-25483	1.59	8	2	61150	54150	5456	83.9	0.17	0.224	OTHER REFLECTIONS COMMON WITH THE TEST SET FOR PDB SUBMISSION BNL-25483 WERE SELECTED FOR THE TEST SET	20.89

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	32.2
p_staggered_tor	19.7
p_scangle_it	10.877
p_scbond_it	7.589
p_mcangle_it	3.796
p_planar_tor	2.9
p_mcbond_it	2.675
p_singtor_nbd	0.17
p_multtor_nbd	0.162
p_xyhbond_nbd	0.143

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	32.2
p_staggered_tor	19.7
p_scangle_it	10.877
p_scbond_it	7.589
p_mcangle_it	3.796
p_planar_tor	2.9
p_mcbond_it	2.675
p_singtor_nbd	0.17
p_multtor_nbd	0.162
p_xyhbond_nbd	0.143
p_chiral_restr	0.14
p_planar_d	0.049
p_angle_d	0.03
p_bond_d	0.013
p_plane_restr	0.013
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor