1O8B

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1KS2	PDB ENTRY 1KS2

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.5		CRYSTALS WERE GROWN FROM A SOLUTION CONTAINING 3.5 MG/ML PROTEIN, 30-35 % PEG 4000 10 MM ARABINOSE-5-PHOSPHATE, 0.05M TRIS-HCL PH 8.4, 0.1 M MGCL2

Crystal Properties
Matthews coefficient	Solvent content
2.3	46

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	ADSC CCD	GE(220),HORIZONTAL FOCUSING MULTILAYER	2002-07-13	M	SINGLE WAVELENGTH

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

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	1.25	40	81.8	0.095	12.4	4.3		90067

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)
1	1.25	1.32	40.1		0.76	1.1	3.6

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 1KS2	1.25	40	86708	4498	81.8	0.224	0.224	0.24	RANDOM	10.26

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]
-0.54	-0.68	0.25	-0.48	-0.3	0.89

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	3.122
r_scbond_it	2.236
r_angle_other_deg	1.863
r_mcangle_it	1.147
r_mcbond_it	0.775
r_symmetry_hbond_refined	0.507
r_nbd_refined	0.22
r_symmetry_vdw_refined	0.161
r_xyhbond_nbd_refined	0.116
r_chiral_restr	0.108

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	3.122
r_scbond_it	2.236
r_angle_other_deg	1.863
r_mcangle_it	1.147
r_mcbond_it	0.775
r_symmetry_hbond_refined	0.507
r_nbd_refined	0.22
r_symmetry_vdw_refined	0.161
r_xyhbond_nbd_refined	0.116
r_chiral_restr	0.108
r_bond_refined_d	0.016
r_gen_planes_refined	0.008
r_bond_other_d
r_angle_refined_deg
r_dihedral_angle_1_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
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_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