1ZY9

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP, NANODROP	8.3	273	0.2M K3Cirtrate, 20.0% PEG-3350, No Buffer, pH 8.3, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 273K

Crystal Properties
Matthews coefficient	Solvent content
3.4	63.58

Symmetry
Space Group	C 2 2 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	Flat mirror, Side-defelecting monochromator (Si 111)	2005-05-01	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRL BEAMLINE BL11-1	0.979413, 0.918370, 0.979170	SSRL	BL11-1

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (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	2.34	42.88	98	0.129	0.129	5.7	3.7		35967

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	2.34	2.47		99.4	0.603	0.603	1.3	3.7

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 (All)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	2.34	42.504	34093	1792	97.41	0.165	0.162	0.213	RANDOM	27.55

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]
0.38			1.61		-1.99

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.948
r_dihedral_angle_4_deg	17.758
r_dihedral_angle_3_deg	15.633
r_scangle_it	7.69
r_dihedral_angle_1_deg	7.102
r_scbond_it	5.917
r_mcangle_it	3.324
r_mcbond_it	2.588
r_angle_refined_deg	1.55
r_angle_other_deg	0.812

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.948
r_dihedral_angle_4_deg	17.758
r_dihedral_angle_3_deg	15.633
r_scangle_it	7.69
r_dihedral_angle_1_deg	7.102
r_scbond_it	5.917
r_mcangle_it	3.324
r_mcbond_it	2.588
r_angle_refined_deg	1.55
r_angle_other_deg	0.812
r_mcbond_other	0.508
r_nbd_refined	0.193
r_nbd_other	0.184
r_nbtor_refined	0.183
r_symmetry_vdw_other	0.175
r_xyhbond_nbd_refined	0.167
r_symmetry_hbond_refined	0.137
r_symmetry_vdw_refined	0.108
r_chiral_restr	0.089
r_nbtor_other	0.089
r_bond_refined_d	0.018
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	0.001