3CSI

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	5GSS

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6	295	Resevior solution contained: 100mM MES, 22% PEG 8000, 20mM CaCl2, 10mM DTT and 10mM GSH. Soaking conditions as above, minus DTT, plus 2mM Chlorambucil dissolved in ethanol., pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.44	49.54

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	IMAGE PLATE	RIGAKU RAXIS IV++	AXCO	2007-05-12	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF	1.5418

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	1.9	73.93	97.9	0.11	6.6	4.2	70325	68745			17.2

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.9	2	96		0.638	0.638	2	4.1	9830

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	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		THROUGHOUT	5GSS	1.9	25.98	67143	68723	3475	97.72	0.169	0.166	0.222	RANDOM	18.17

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]
-0.05		-0.06	-0.09		0.13

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.362
r_dihedral_angle_4_deg	19.01
r_dihedral_angle_3_deg	13.014
r_dihedral_angle_1_deg	5.722
r_scangle_it	3.123
r_scbond_it	2.11
r_angle_refined_deg	1.508
r_mcangle_it	1.276
r_mcbond_it	0.828
r_nbtor_refined	0.301

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.362
r_dihedral_angle_4_deg	19.01
r_dihedral_angle_3_deg	13.014
r_dihedral_angle_1_deg	5.722
r_scangle_it	3.123
r_scbond_it	2.11
r_angle_refined_deg	1.508
r_mcangle_it	1.276
r_mcbond_it	0.828
r_nbtor_refined	0.301
r_symmetry_vdw_refined	0.207
r_nbd_refined	0.197
r_symmetry_hbond_refined	0.188
r_xyhbond_nbd_refined	0.155
r_symmetry_metal_ion_refined	0.128
r_metal_ion_refined	0.12
r_chiral_restr	0.097
r_bond_refined_d	0.016
r_gen_planes_refined	0.006