Experiment: 1SL8

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	modified microbatch	4.6	277	30% v/v 2-methyl-2,4-pentanediol, 0.1M sodium acetate, pH 4.6, modified microbatch, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
2.28	46.07

Symmetry
Space Group	P 43 21 2

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	Rigaku/MSC CMF15-50Cr8	2003-01-23	M	SINGLE WAVELENGTH
2	1	100	CCD	MAR CCD 165 mm		2003-03-20

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	1.7	50	98.8	0.38	45.9	8.3		22954			26.3

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	1.7	1.76	91.7		0.27	4.7

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	SAS	THROUGHOUT	1.7	50.64	21713	1176	98.71	0.21679	0.21573	0.23635	RANDOM	30.473

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]
1.3			1.3		-2.59

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	5.197
r_dihedral_angle_1_deg	5.113
r_scbond_it	3.231
r_mcangle_it	1.975
r_angle_refined_deg	1.632
r_mcbond_it	1.097
r_nbd_refined	0.221
r_symmetry_vdw_refined	0.213
r_symmetry_hbond_refined	0.209
r_xyhbond_nbd_refined	0.157

RMS Deviations
Key	Refinement Restraint Deviation
r_scangle_it	5.197
r_dihedral_angle_1_deg	5.113
r_scbond_it	3.231
r_mcangle_it	1.975
r_angle_refined_deg	1.632
r_mcbond_it	1.097
r_nbd_refined	0.221
r_symmetry_vdw_refined	0.213
r_symmetry_hbond_refined	0.209
r_xyhbond_nbd_refined	0.157
r_metal_ion_refined	0.143
r_chiral_restr	0.119
r_bond_refined_d	0.019
r_gen_planes_refined	0.008
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded