Experiment: 1W8K

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7		THE CRYSTALLISATION MIXTURE CONSISTED OF 10-12% (W/V) PEG3350, 100-200MM IMIDAZOLE, PH 7.0, 5-10% (V/V) ISOPROPANOL, AND 1% (V/V) DMF OR 3% (V/V) T-BUTANOL. THE PROTEIN SOLUTION WAS DILUTED BY 40 - 60% REMARK 280 WITH THE CRYSTALLISATION BUFFER, GIVING A FINAL REMARK 280 CONCENTRATION OF 4-6 MG. ML-1 IN SUSPENDED DROPS OF VOLUME REMARK 280 2 - 3 PERCENT.

Crystal Properties
Matthews coefficient	Solvent content
2.2	44

Symmetry
Space Group	C 1 2 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		2004-02-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2		ESRF	ID14-2

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	1.8	30	99.2	0.06	10.5	3.7		152093

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	1.8	1.9	97.3		0.74	2

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	MAD	THROUGHOUT	1.8	19.34	38819	2070	99.7	0.222	0.219	0.269	RANDOM	41.09

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]
0.65		1.73	-1.97		2.68

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.4
r_dihedral_angle_4_deg	19.969
r_dihedral_angle_3_deg	17.131
r_dihedral_angle_1_deg	7.154
r_scangle_it	5.586
r_scbond_it	3.935
r_mcangle_it	3.473
r_mcbond_it	2.384
r_angle_refined_deg	1.926
r_nbtor_refined	0.317

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.4
r_dihedral_angle_4_deg	19.969
r_dihedral_angle_3_deg	17.131
r_dihedral_angle_1_deg	7.154
r_scangle_it	5.586
r_scbond_it	3.935
r_mcangle_it	3.473
r_mcbond_it	2.384
r_angle_refined_deg	1.926
r_nbtor_refined	0.317
r_symmetry_hbond_refined	0.24
r_xyhbond_nbd_refined	0.228
r_nbd_refined	0.221
r_symmetry_vdw_refined	0.169
r_chiral_restr	0.13
r_bond_refined_d	0.02
r_gen_planes_refined	0.009
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
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