Experiment: 1H0H

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	0.1M HEPES 7.5, 20% PEG 3350 (W/V), 10% ISOPROPANOL (V/V), 1% BETA-OCTYLGLUCOSIDE, 4 DEGREES CELCIUS, HANGING DROPS., pH 7.50

Crystal Properties
Matthews coefficient	Solvent content
2.65	54

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARRESEARCH		1999-11-15	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM14	0.992,1.214,1.735,1.7415	ESRF	BM14

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	1.8	35	92	0.078	5	1.9		220129

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	1.8	1.88	70		0.6	2	1.65

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 2NAP	1.8	35	208782	10979	95.7	0.169	0.167	0.201	RANDOM	19.1

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]
-0.43		0.38	1.22		-0.75

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	17.862
r_dihedral_angle_1_deg	4.495
r_scangle_it	1.889
r_angle_refined_deg	1.563
r_mcangle_it	1.502
r_scbond_it	1.336
r_mcbond_it	0.97
r_symmetry_vdw_refined	0.299
r_symmetry_hbond_refined	0.244
r_nbd_refined	0.218

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	17.862
r_dihedral_angle_1_deg	4.495
r_scangle_it	1.889
r_angle_refined_deg	1.563
r_mcangle_it	1.502
r_scbond_it	1.336
r_mcbond_it	0.97
r_symmetry_vdw_refined	0.299
r_symmetry_hbond_refined	0.244
r_nbd_refined	0.218
r_xyhbond_nbd_refined	0.155
r_chiral_restr	0.107
r_bond_refined_d	0.014
r_gen_planes_refined	0.006
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_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_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded