Experiment: 3D2T

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1BMZ

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	289	5-7 mg/ml protein, in 0.3 M AMMONIUM SULFATE, 100 MM KCL, 1 MM EDTA, 10 MM SODIUM PHOSPHATE equilibrated against 2 M ammonium sulfate; SOAKED WITH THE INHIBITOR., pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
2.15	42.68

Symmetry
Space Group	P 21 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	CCD	ADSC QUANTUM 315	mirrors	2003-02-15	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 14-BM-C	0.9	APS	14-BM-C

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	1.85	35.58	98.4	0.09			20478	20478

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.852	1.9	96.11

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	1BMZ	1.85	35.58	20477	19419	1058	98.15	0.21351	0.21351	0.21232	0.23494	RANDOM	28.18

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]
0.02			-0.01		-0.01

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.969
r_dihedral_angle_3_deg	16.675
r_dihedral_angle_4_deg	16.182
r_dihedral_angle_1_deg	5.75
r_scangle_it	2.96
r_scbond_it	2.142
r_angle_other_deg	2.084
r_mcangle_it	1.516
r_angle_refined_deg	1.412
r_mcbond_it	1.395

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.969
r_dihedral_angle_3_deg	16.675
r_dihedral_angle_4_deg	16.182
r_dihedral_angle_1_deg	5.75
r_scangle_it	2.96
r_scbond_it	2.142
r_angle_other_deg	2.084
r_mcangle_it	1.516
r_angle_refined_deg	1.412
r_mcbond_it	1.395
r_symmetry_vdw_refined	0.368
r_symmetry_vdw_other	0.329
r_chiral_restr	0.235
r_nbd_other	0.2
r_nbd_refined	0.189
r_nbtor_refined	0.183
r_mcbond_other	0.175
r_symmetry_hbond_refined	0.168
r_xyhbond_nbd_refined	0.145
r_nbtor_other	0.099
r_bond_refined_d	0.011
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	0.001