3MLL | pdb_00003mll

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1PHM	PDB ENTRY 1PHM

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	Crystallization: 0.1-0.5mM CuSO4, 1.25 mM NiCl2, 100mM sodium cacodylate pH=5.5, 3mM sodium azide and 5% glycerol. The crystal was first soaked in 5mM ascorbic acid and then soaked in 40mM NaN3 (with 5mM ascorbic acid) for 6 hours at RT., VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.69	54.26

Symmetry
Space Group	P 21 21 21

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		2007-11-17	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X4C	0.98	NSLS	X4C

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym 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	3.25	52	99.1	0.088	25.3	5.7		6287		-3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	3.25	3.37	91.9		0.47	2.2	4.6	553

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1PHM	3.25	52	5961	289	98.88	0.24438	0.24182	0.23	0.29753	0.28	RANDOM	115.994

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]
3.6			-8.09		4.5

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.351
r_dihedral_angle_3_deg	15.426
r_dihedral_angle_4_deg	13.68
r_dihedral_angle_1_deg	5.916
r_angle_refined_deg	1.057
r_nbtor_refined	0.308
r_symmetry_hbond_refined	0.248
r_nbd_refined	0.199
r_symmetry_vdw_refined	0.172
r_xyhbond_nbd_refined	0.105

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.351
r_dihedral_angle_3_deg	15.426
r_dihedral_angle_4_deg	13.68
r_dihedral_angle_1_deg	5.916
r_angle_refined_deg	1.057
r_nbtor_refined	0.308
r_symmetry_hbond_refined	0.248
r_nbd_refined	0.199
r_symmetry_vdw_refined	0.172
r_xyhbond_nbd_refined	0.105
r_symmetry_metal_ion_refined	0.083
r_chiral_restr	0.071
r_bond_refined_d	0.007
r_gen_planes_refined	0.003
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_other
r_mcbond_it
r_mcbond_other
r_mcangle_it
r_scbond_it
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded