2O08

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP, NANODROP		277	0.2M potassium nitrate, 20.0% polyethylene glycol 3350, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
3.04	59.58

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	1m long Rh coated bent cylindrical mirror forhorizontal and vertical focussing	2006-11-10	M	SINGLE WAVELENGTH
2	1	x-ray	100	CCD	MARMOSAIC 300 mm CCD	Adjustable focusing mirrors in K-B geometry	2006-10-20	M	MAD

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
1,2	1.9	28.88	93.6	0.086	10.48			41676			31.858

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)
1,2	1.9	1.97	78.9		0.518	2.1		6555

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	1.9	28.88	41665	2112	98.62	0.176	0.174	0.223	RANDOM	30.733

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]
1.05			-2.83		1.77

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.386
r_dihedral_angle_4_deg	19.371
r_dihedral_angle_3_deg	13.296
r_scangle_it	7.188
r_scbond_it	5.401
r_dihedral_angle_1_deg	4.311
r_mcangle_it	3.038
r_mcbond_it	2.227
r_angle_refined_deg	1.605
r_angle_other_deg	1.18

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	33.386
r_dihedral_angle_4_deg	19.371
r_dihedral_angle_3_deg	13.296
r_scangle_it	7.188
r_scbond_it	5.401
r_dihedral_angle_1_deg	4.311
r_mcangle_it	3.038
r_mcbond_it	2.227
r_angle_refined_deg	1.605
r_angle_other_deg	1.18
r_mcbond_other	0.557
r_nbd_refined	0.219
r_symmetry_hbond_refined	0.202
r_nbtor_refined	0.18
r_nbd_other	0.17
r_symmetry_vdw_other	0.169
r_xyhbond_nbd_refined	0.139
r_symmetry_vdw_refined	0.122
r_metal_ion_refined	0.096
r_chiral_restr	0.094
r_nbtor_other	0.084
r_bond_refined_d	0.016
r_gen_planes_refined	0.006
r_bond_other_d	0.003
r_gen_planes_other	0.002