3CUZ

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		truncated E. coli malate synthase A

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1M Tris pH 7.5, 0.2M calcium acetate, 22%PEG 8K. Prior to collection crystal incubated in similar solution with magnesium acetate instead of calcium acetate, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.27	45.81

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 315		2005-12-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 5.0.2	0.90	ALS	5.0.2

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.04	30	89.5				228574		2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.04	1.08	50.9

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	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	E. coli malate synthase A	1.04	25.61	2	216908	11644	89.25	0.15336	0.1527	0.16593	RANDOM	8.172

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]
0.01			-0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.312
r_dihedral_angle_4_deg	13.268
r_dihedral_angle_3_deg	11.602
r_dihedral_angle_1_deg	5.463
r_sphericity_free	2.414
r_rigid_bond_restr	1.915
r_scangle_it	1.798
r_sphericity_bonded	1.626
r_scbond_it	1.303
r_angle_refined_deg	1.074

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	32.312
r_dihedral_angle_4_deg	13.268
r_dihedral_angle_3_deg	11.602
r_dihedral_angle_1_deg	5.463
r_sphericity_free	2.414
r_rigid_bond_restr	1.915
r_scangle_it	1.798
r_sphericity_bonded	1.626
r_scbond_it	1.303
r_angle_refined_deg	1.074
r_mcangle_it	0.901
r_angle_other_deg	0.868
r_mcbond_it	0.634
r_mcbond_other	0.248
r_symmetry_vdw_other	0.217
r_nbd_refined	0.206
r_nbd_other	0.186
r_nbtor_refined	0.177
r_symmetry_vdw_refined	0.116
r_nbtor_other	0.083
r_xyhbond_nbd_refined	0.083
r_symmetry_hbond_refined	0.065
r_chiral_restr	0.064
r_metal_ion_refined	0.023
r_bond_refined_d	0.006
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_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other