Experiment: 2V42

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		PROTEIN WAS CRYSTALLIZED FROM 2.4 M SODIUM MALONATE PH 7, 0.3 M DIMETHYLETHYLAMMONIUM PROPANE SULFONATE

Crystal Properties
Matthews coefficient	Solvent content
4	69.3

Symmetry
Space Group	P 4 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	CCD	MARRESEARCH		2005-06-19	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SLS BEAMLINE X10SA		SLS	X10SA

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	2.75	2.9	97.5	0.09	18.8	12.4		28941		2.4

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	2.75	2.9	92.8		0.51	2.4	12

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	MIR	THROUGHOUT	NONE	2.75	20	27882	1492	99.7	0.219	0.217	0.258	RANDOM	64.79

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]
-0.24			-0.24		0.49

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.946
r_dihedral_angle_3_deg	19.091
r_dihedral_angle_4_deg	16.218
r_dihedral_angle_1_deg	7.262
r_scangle_it	2.372
r_angle_refined_deg	1.412
r_scbond_it	1.373
r_mcangle_it	1.042
r_mcbond_it	0.596
r_nbtor_refined	0.313

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.946
r_dihedral_angle_3_deg	19.091
r_dihedral_angle_4_deg	16.218
r_dihedral_angle_1_deg	7.262
r_scangle_it	2.372
r_angle_refined_deg	1.412
r_scbond_it	1.373
r_mcangle_it	1.042
r_mcbond_it	0.596
r_nbtor_refined	0.313
r_symmetry_hbond_refined	0.252
r_nbd_refined	0.224
r_symmetry_vdw_refined	0.218
r_xyhbond_nbd_refined	0.157
r_chiral_restr	0.091
r_bond_refined_d	0.011
r_gen_planes_refined	0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded