1VKB

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION,SITTING DROP,NANODROP		293	4.1 Acetate, 2.4 NaFormate, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
2.44	49.29

Symmetry
Space Group	P 65

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		2003-11-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 8.3.1		ALS	8.3.1

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	1.9	50	99.96	0.048	86.21	60.45		14364			26.5

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	1.9	1.97	99.93		0.122	27.43	0.78	2772

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	SAD	THROUGHOUT	1.9	42.87	13625	720	99.99	0.13609	0.13416	0.17058	RANDOM	18.317

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]
0.15	0.07		0.15		-0.22

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.633
r_dihedral_angle_4_deg	13.45
r_dihedral_angle_3_deg	11.468
r_scangle_it	6.652
r_dihedral_angle_1_deg	6.264
r_scbond_it	4.95
r_mcangle_it	3.168
r_mcbond_it	2.227
r_angle_refined_deg	1.605
r_angle_other_deg	0.941

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	30.633
r_dihedral_angle_4_deg	13.45
r_dihedral_angle_3_deg	11.468
r_scangle_it	6.652
r_dihedral_angle_1_deg	6.264
r_scbond_it	4.95
r_mcangle_it	3.168
r_mcbond_it	2.227
r_angle_refined_deg	1.605
r_angle_other_deg	0.941
r_mcbond_other	0.634
r_symmetry_hbond_refined	0.259
r_symmetry_vdw_other	0.237
r_nbd_refined	0.199
r_nbd_other	0.19
r_symmetry_vdw_refined	0.166
r_xyhbond_nbd_refined	0.156
r_chiral_restr	0.109
r_nbtor_other	0.084
r_bond_refined_d	0.015
r_bond_other_d	0.008
r_gen_planes_refined	0.008
r_gen_planes_other	0.001