Experiment: 1BJ5

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	vapor diffusion - sitting drop with streak and macroseeding	7.5		CRYSTALS WERE OBTAINED BY VAPOUR DIFFUSION USING THE SITTING DROP TECHNIQUE. EQUAL VOLUMES OF HSA-MYRISTIC ACID COMPLEX (100 MG/ML) WERE MIXED WITH A RESERVOIR SOLUTION CONSISTING OF 25-30% (W/ V) POLYETHYLENE GLYCOL 3350, 50MM POTASSIUM PHOSPHATE PH 7.5. CRYSTALS GREW SPONTANEOUSLY AS CLUSTERS OF RODS. STREAK AND MACROSEEDING WERE USED TO INCREASE CRYSTAL YIELD. CRYSTALS WERE HARVESTED INTO 31% (W/V) PEG 3350, 50MM POTASSIUM PHOSPHATE PH 7.5 CONTAINING 0.1 MM MYRISTIC ACID., vapor diffusion - sitting drop with streak and macroseeding

Crystal Properties
Matthews coefficient	Solvent content
2.66	54

Symmetry
Space Group	C 1 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	298	IMAGE PLATE	MARRESEARCH	MIRRORS	1997-04-19	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SRS BEAMLINE PX9.5		SRS	PX9.5

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	2.5	20	90.7	0.084	0.084	5.4	4.8		21836

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)
	2.5	2.64	65		0.225	0.225	3	2.6

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MIR	THROUGHOUT	2.5	20	21834	1032	90.8	0.2244	0.2244	0.279	RANDOM	51.4

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
x_dihedral_angle_d	24.2
x_scangle_it	4.39
x_mcangle_it	2.85
x_scbond_it	2.66
x_mcbond_it	1.66
x_angle_deg	1.19
x_improper_angle_d	0.61
x_bond_d	0.006
x_bond_d_na
x_bond_d_prot

RMS Deviations
Key	Refinement Restraint Deviation
x_dihedral_angle_d	24.2
x_scangle_it	4.39
x_mcangle_it	2.85
x_scbond_it	2.66
x_mcbond_it	1.66
x_angle_deg	1.19
x_improper_angle_d	0.61
x_bond_d	0.006
x_bond_d_na
x_bond_d_prot
x_angle_d
x_angle_d_na
x_angle_d_prot
x_angle_deg_na
x_angle_deg_prot
x_dihedral_angle_d_na
x_dihedral_angle_d_prot
x_improper_angle_d_na
x_improper_angle_d_prot