Experiment: 2A03

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	4	277	0.4 ul protein 20 mg/ml, 0.4 ul crystallization buffer, 100mM Zn acetate, 14% PEG 8000, 80mM Na citrate, pH 4.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
3.51	64.94

Symmetry
Space Group	P 65 2 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 315		2005-03-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.2	0.9537	ALS	8.2.2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	2.33	50	98.7	0.084	25.704	12.9		29521

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.33	2.41		86.8	0.465	2.952

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-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	pdb entry 1ISC	2.33	20	29383	1493	98.963	0.1707	0.2017	random	28.207

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]
1.332	0.666		1.332		-1.997

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.826
r_dihedral_angle_3_deg	12.662
r_dihedral_angle_4_deg	6.173
r_dihedral_angle_1_deg	5.484
r_scangle_it	2.641
r_scbond_it	1.888
r_mcangle_it	1.175
r_scangle_other	1.091
r_angle_refined_deg	1.087
r_mcbond_it	0.896

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.826
r_dihedral_angle_3_deg	12.662
r_dihedral_angle_4_deg	6.173
r_dihedral_angle_1_deg	5.484
r_scangle_it	2.641
r_scbond_it	1.888
r_mcangle_it	1.175
r_scangle_other	1.091
r_angle_refined_deg	1.087
r_mcbond_it	0.896
r_angle_other_deg	0.707
r_scbond_other	0.57
r_mcangle_other	0.513
r_symmetry_hbond_refined	0.308
r_symmetry_vdw_other	0.223
r_nbd_refined	0.208
r_nbtor_refined	0.19
r_xyhbond_nbd_refined	0.188
r_nbd_other	0.18
r_symmetry_vdw_refined	0.17
r_mcbond_other	0.167
r_nbtor_other	0.089
r_chiral_restr	0.068
r_bond_refined_d	0.01
r_gen_planes_refined	0.004
r_bond_other_d	0.001
r_gen_planes_other