Experiment: 1HUJ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	microliter drops	6.5	277	CRYSTALLIZATION CONDITIONS: 10 MG/ML PROTEIN IN 0.1 M MES (PH 6.5) BUFFER. 10 MICROLITER DROPS IN 9 WELL DEPRESSION PLATE IN A PLASTIC SANDWICH BOX CONTAINING 15 MILLILITER OF 0.1 M MES(PH 6.5) + 16 % MPD. EVERY ALTERNATE DAY, MPD CONCENTRATION INCREASED BY 1 % UNTIL FINAL CONCENTRATION REACHED 25 %. 4 DEGREE C. WITHIN 15 DAYS, 0.2 X 0.3 X 0.4 MM CRYSTALS., microliter drops, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.6	43

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	93	IMAGE PLATE	RIGAKU	MSC/YALE MIRRORS	1995-03-26	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	2.1	30	91.6	0.089		2.7		31919			19.1

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MOLECULAR REPLACEMENT	THROUGHOUT	LOW RESOLUTION STRUCTURE (PDB ENTRY 1PYP)	2.1	8	29811	2997	93.7	0.209	0.209	0.272	RANDOM	24

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	26.8
x_scangle_it	5.77
x_scbond_it	4.15
x_mcangle_it	3.59
x_mcbond_it	2.49
x_improper_angle_d	2.11
x_angle_deg	1.1
x_bond_d	0.009
x_bond_d_na
x_bond_d_prot

RMS Deviations
Key	Refinement Restraint Deviation
x_dihedral_angle_d	26.8
x_scangle_it	5.77
x_scbond_it	4.15
x_mcangle_it	3.59
x_mcbond_it	2.49
x_improper_angle_d	2.11
x_angle_deg	1.1
x_bond_d	0.009
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