Experiment: 2B9V

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1MPX	pdb entry 1MPX

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	15-17% PEG 4000, 0.2 M ammonium acetate, 0.1 M sodium acetate buffer, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.3	46.46

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	100	CCD	ADSC QUANTUM 4		2002-05-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4	0.933	ESRF	ID14-4

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	40	85.5	0.091			598744	598744

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	2.11	67.8		0.341

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	pdb entry 1MPX	2	40	504379	504379	25420	75.39	0.20051	0.20051	0.19878	0.23477	RANDOM, BUT SUCH THAT TWIN-RELATED REFLECTIONS ARE ALWAYS IN THE SAME SUBSET	15.971

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]
0.09			-0.05		-0.04

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.467
r_dihedral_angle_4_deg	14.367
r_dihedral_angle_3_deg	12.349
r_scangle_it	3.664
r_angle_other_deg	3.386
r_dihedral_angle_1_deg	2.715
r_scbond_it	2.501
r_angle_refined_deg	1.663
r_mcangle_it	1.646
r_mcbond_it	1.066

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.467
r_dihedral_angle_4_deg	14.367
r_dihedral_angle_3_deg	12.349
r_scangle_it	3.664
r_angle_other_deg	3.386
r_dihedral_angle_1_deg	2.715
r_scbond_it	2.501
r_angle_refined_deg	1.663
r_mcangle_it	1.646
r_mcbond_it	1.066
r_symmetry_vdw_other	0.417
r_symmetry_vdw_refined	0.3
r_symmetry_hbond_other	0.296
r_nbd_other	0.234
r_nbd_refined	0.196
r_nbtor_refined	0.186
r_xyhbond_nbd_refined	0.153
r_symmetry_hbond_refined	0.123
r_nbtor_other	0.114
r_chiral_restr	0.105
r_xyhbond_nbd_other	0.081
r_bond_refined_d	0.008
r_gen_planes_other	0.004
r_gen_planes_refined	0.003
r_bond_other_d
r_mcbond_other