5A3H

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1A3H	PDB ENTRY 1A3H

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5.5		pH 5.5

Crystal Properties
Matthews coefficient	Solvent content
1.95	36.4

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	IMAGE PLATE	MARRESEARCH	YALE/MSC MIRRORS	1997-05-22	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU RUH2R

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	1.82	15	99.7	0.061	0.061	16.5	4.2		27156			14.24

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)
	1.82	1.88	99.2		0.26	0.26	4.6	4.3

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-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 1A3H	1.82	15	27131	1407	99.6	0.144	0.186	RANDOM	13.5

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]

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	28.4
p_staggered_tor	12.4
p_scangle_it	5.1
p_planar_tor	4.3
p_scbond_it	3.7
p_mcangle_it	2.5
p_mcbond_it	2
p_multtor_nbd	0.243
p_singtor_nbd	0.174
p_xyhbond_nbd	0.166

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	28.4
p_staggered_tor	12.4
p_scangle_it	5.1
p_planar_tor	4.3
p_scbond_it	3.7
p_mcangle_it	2.5
p_mcbond_it	2
p_multtor_nbd	0.243
p_singtor_nbd	0.174
p_xyhbond_nbd	0.166
p_chiral_restr	0.115
p_planar_d	0.03
p_angle_d	0.026
p_plane_restr	0.02
p_bond_d	0.012
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor