Experiment: 2H8H

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
other		In House

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	6.5	288	50 mM PIPES pH 6.5, 10 mM DTT, 100 mM sodium chloride and 4 to 9% PEG4000 (w/v), VAPOR DIFFUSION, SITTING DROP, temperature 288K

Crystal Properties
Matthews coefficient	Solvent content
2.584947	52.416824

Symmetry
Space Group	P 21 21 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 4	toroidal focusing mirror	2003-11-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-4	1.5418	ESRF	ID14-4

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	2.2	49.8	95.49	0.083	0.115		3.4		29365	1	1

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	2.2	2.32	97.2		0.586	0.788		3.3	4508

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (All)	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	MOLECULAR REPLACEMENT	THROUGHOUT	In House	2.2	47.67	1	29365	29365	1566	95.49	0.20686	0.20351	0.27216	RANDOM	34.121

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]
1.79			0.46		-2.25

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.339
r_dihedral_angle_4_deg	21.777
r_dihedral_angle_3_deg	17.139
r_dihedral_angle_1_deg	6.897
r_scangle_it	2.91
r_scbond_it	1.842
r_angle_refined_deg	1.444
r_mcangle_it	1.394
r_angle_other_deg	1.026
r_mcbond_it	0.84

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.339
r_dihedral_angle_4_deg	21.777
r_dihedral_angle_3_deg	17.139
r_dihedral_angle_1_deg	6.897
r_scangle_it	2.91
r_scbond_it	1.842
r_angle_refined_deg	1.444
r_mcangle_it	1.394
r_angle_other_deg	1.026
r_mcbond_it	0.84
r_symmetry_vdw_other	0.256
r_nbd_refined	0.203
r_symmetry_hbond_refined	0.196
r_nbtor_refined	0.187
r_nbd_other	0.186
r_xyhbond_nbd_refined	0.166
r_mcbond_other	0.144
r_nbtor_other	0.088
r_chiral_restr	0.081
r_symmetry_vdw_refined	0.077
r_xyhbond_nbd_other	0.035
r_bond_refined_d	0.013
r_gen_planes_refined	0.005
r_bond_other_d	0.001
r_gen_planes_other	0.001