Experiment: 1MPX

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	298	PEG 8000, cacodylate, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.46	49.66

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	IMAGE PLATE	MARRESEARCH	premirror, triangular monochromator, bent mirror	2001-11-03	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	EMBL/DESY, HAMBURG BEAMLINE BW7B	0.8459, 0.9779, 0.9783, 0.9392	EMBL/DESY, Hamburg	BW7B

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	1.9	40	95.6	0.055			220969	220969

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	1.9	1.97	95.8		0.21

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	1.9	40	209646	209646	11118	95.53	0.15027	0.15027	0.1488	0.17802	RANDOM	18.796

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]
-0.57		-0.13	-0.47		1.03

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	5.463
r_scbond_it	3.721
r_dihedral_angle_1_deg	2.712
r_mcangle_it	2.377
r_mcbond_it	1.552
r_angle_refined_deg	1.143
r_angle_other_deg	0.713
r_nbd_other	0.221
r_symmetry_vdw_other	0.22
r_nbd_refined	0.181

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	5.463
r_scbond_it	3.721
r_dihedral_angle_1_deg	2.712
r_mcangle_it	2.377
r_mcbond_it	1.552
r_angle_refined_deg	1.143
r_angle_other_deg	0.713
r_nbd_other	0.221
r_symmetry_vdw_other	0.22
r_nbd_refined	0.181
r_xyhbond_nbd_refined	0.158
r_symmetry_hbond_refined	0.122
r_metal_ion_refined	0.103
r_chiral_restr	0.099
r_nbtor_other	0.084
r_symmetry_vdw_refined	0.079
r_bond_refined_d	0.013
r_bond_other_d	0.006
r_gen_planes_refined	0.003
r_gen_planes_other	0.001
r_dihedral_angle_2_deg
r_xyhbond_nbd_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	19392
Nucleic Acid Atoms
Solvent Atoms	2246
Heterogen Atoms	64