Experiment: 2JAM

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1A06	PDB ENTRY 1A06

Crystalization Experiments
ID	Method	pH	Temperature	Details
1				0.20M NA(MALONATE), 0.1M BTPROP PH 7.5, 20.0% PEG 3350, 10.0% ETGLY

Crystal Properties
Matthews coefficient	Solvent content
2.25	45

Symmetry
Space Group	P 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	MARRESEARCH	MIRRORS	2006-10-19	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	1.7	33.36	98.9	0.05	12.82	2.79		64017		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	1.7	1.79	93		0.28	2.97	2.31

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	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1A06	1.7	56.89	62408	1609	98.9	0.157	0.155	0.231	RANDOM	19.66

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]
0.58	-0.81	0.32	-0.05	0.11	-0.37

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.943
r_dihedral_angle_4_deg	16.943
r_dihedral_angle_3_deg	12.321
r_scangle_it	9.727
r_scbond_it	8.362
r_mcangle_it	7.112
r_mcbond_it	6.226
r_dihedral_angle_1_deg	6.109
r_angle_refined_deg	1.364
r_angle_other_deg	0.899

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.943
r_dihedral_angle_4_deg	16.943
r_dihedral_angle_3_deg	12.321
r_scangle_it	9.727
r_scbond_it	8.362
r_mcangle_it	7.112
r_mcbond_it	6.226
r_dihedral_angle_1_deg	6.109
r_angle_refined_deg	1.364
r_angle_other_deg	0.899
r_symmetry_vdw_other	0.247
r_symmetry_hbond_refined	0.21
r_nbd_refined	0.206
r_nbd_other	0.182
r_nbtor_refined	0.176
r_xyhbond_nbd_refined	0.139
r_nbtor_other	0.087
r_chiral_restr	0.084
r_symmetry_vdw_refined	0.081
r_bond_refined_d	0.013
r_gen_planes_refined	0.004
r_bond_other_d	0.001
r_gen_planes_other	0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_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