Experiment: 3C01

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8	293	(NH4)SO4, MPD, L-Cystein, NaCl, Tris, pH 8.0, vapor diffusion, temperature 293K, pH 8.00

Crystal Properties
Matthews coefficient	Solvent content
4.29	71.36

Symmetry
Space Group	P 32 2 1

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		2007-01-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.2.2		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	2.6	83.62	99.6	0.064	11.2	6.6		36776		2

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	2.6	2.69	98.3		0.733		4.9

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	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		THROUGHOUT	2.6	83.62	36924	34839	1831	99.4	0.225	0.223	0.254	RANDOM	20.23

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]
-0.7	-0.35		-0.7		1.04

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.592
r_dihedral_angle_3_deg	22.967
r_dihedral_angle_4_deg	21.173
r_dihedral_angle_1_deg	6.974
r_scangle_it	3.119
r_scbond_it	1.975
r_angle_refined_deg	1.834
r_angle_other_deg	1.189
r_mcangle_it	1.139
r_mcbond_it	0.947

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.592
r_dihedral_angle_3_deg	22.967
r_dihedral_angle_4_deg	21.173
r_dihedral_angle_1_deg	6.974
r_scangle_it	3.119
r_scbond_it	1.975
r_angle_refined_deg	1.834
r_angle_other_deg	1.189
r_mcangle_it	1.139
r_mcbond_it	0.947
r_symmetry_vdw_other	0.303
r_symmetry_hbond_refined	0.242
r_nbd_refined	0.235
r_chiral_restr	0.211
r_nbd_other	0.203
r_symmetry_vdw_refined	0.193
r_nbtor_refined	0.19
r_mcbond_other	0.149
r_xyhbond_nbd_refined	0.148
r_nbtor_other	0.098
r_bond_refined_d	0.018
r_xyhbond_nbd_other	0.012
r_gen_planes_refined	0.006
r_bond_other_d	0.002
r_gen_planes_other	0.001
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3445
Nucleic Acid Atoms
Solvent Atoms	36
Heterogen Atoms	61