6TVI

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	3SIL

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		277	Crystals grown by hanging drop vapour diffusion. A 1:1 mixture of 15mg/ml protein solution and an 8:4 mixture of 3.0M K2HPO4 to 1.4M KH2P04 was placed above a well of an 8:6 solution of 3.0M K2HPO4 to 1.4M KH2PO4. Then serially cryoprotected in situ to 40% glycerol (v/v with mother liquor) in 10% increments over a period of a few minutes.

Crystal Properties
Matthews coefficient	Solvent content
2.1	41.38

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	CCD	ADSC QUANTUM 315		2001-11-30	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL11-1	0.90	SSRL	BL11-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	Rrim I (All)	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	21.96	99.7	0.091	11.5	5		188880			6.4

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Rrim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1	1.02	100		0.573	3.2	3.5

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 (All)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R-VALUE	3SIL	1	21.959	188880	5722	99.588	0.119	0.1184	0.1332	8.86

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]
0.026			-0.071		0.044

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.851
r_dihedral_angle_4_deg	15.512
r_dihedral_angle_3_deg	13.16
r_dihedral_angle_1_deg	11.068
r_rigid_bond_restr	8.239
r_lrange_it	3.239
r_lrange_other	3.238
r_scangle_it	2.97
r_scangle_other	2.97
r_dihedral_angle_other_3_deg	2.581

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.851
r_dihedral_angle_4_deg	15.512
r_dihedral_angle_3_deg	13.16
r_dihedral_angle_1_deg	11.068
r_rigid_bond_restr	8.239
r_lrange_it	3.239
r_lrange_other	3.238
r_scangle_it	2.97
r_scangle_other	2.97
r_dihedral_angle_other_3_deg	2.581
r_angle_refined_deg	2.28
r_scbond_it	2.213
r_scbond_other	2.212
r_mcangle_other	1.654
r_mcangle_it	1.653
r_angle_other_deg	1.645
r_mcbond_it	1.46
r_mcbond_other	1.459
r_symmetry_xyhbond_nbd_other	0.3
r_nbd_refined	0.287
r_symmetry_nbd_refined	0.268
r_nbd_other	0.23
r_symmetry_xyhbond_nbd_refined	0.215
r_symmetry_nbd_other	0.206
r_xyhbond_nbd_refined	0.189
r_nbtor_refined	0.177
r_chiral_restr	0.136
r_symmetry_nbtor_other	0.094
r_bond_refined_d	0.022
r_gen_planes_refined	0.014
r_bond_other_d	0.003
r_gen_planes_other	0.003