Experiment: 5PA8

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
other		inhouse model

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	16 mg/ml protein in 20mM Tris/HCl pH 8.4, 5 mM benzamidine, 0.1 M NaCl, 50 mM CaCl2 mixed 1+1 with 32-35% AMMONIUM SULPHATE, 2% PEG 4000, 0.1 M Bicine-NaOH pH 8.5, 15% glycerol

Crystal Properties
Matthews coefficient	Solvent content
3.77	67.36

Symmetry
Space Group	P 41 21 2

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	MAR scanner 345 mm plate		2007-04-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	BRUKER AXS MICROSTAR	1.54178

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	1.98	50	99.6	0.125	7.4	30.5		37912

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.98	2.05	95.8			17	3555

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	inhouse model	1.98	49.69	33713	1775	93.21	0.1737	0.1721	0.2041	RANDOM	33.369

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]
-0.51			-0.51		1.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.362
r_dihedral_angle_4_deg	18.304
r_dihedral_angle_3_deg	14.786
r_dihedral_angle_1_deg	6.194
r_scangle_it	2.626
r_scbond_it	1.721
r_mcangle_it	1.396
r_angle_refined_deg	1.275
r_mcbond_it	0.914
r_angle_other_deg	0.866

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	29.362
r_dihedral_angle_4_deg	18.304
r_dihedral_angle_3_deg	14.786
r_dihedral_angle_1_deg	6.194
r_scangle_it	2.626
r_scbond_it	1.721
r_mcangle_it	1.396
r_angle_refined_deg	1.275
r_mcbond_it	0.914
r_angle_other_deg	0.866
r_symmetry_vdw_other	0.22
r_nbd_other	0.203
r_nbd_refined	0.191
r_nbtor_refined	0.171
r_xyhbond_nbd_refined	0.161
r_mcbond_other	0.159
r_symmetry_hbond_refined	0.141
r_nbtor_other	0.081
r_chiral_restr	0.078
r_symmetry_vdw_refined	0.061
r_bond_refined_d	0.011
r_gen_planes_refined	0.004
r_bond_other_d	0.002
r_gen_planes_other	0.001