Experiment: 1A8S

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		REFINED COORDINATES OF CHLOROPEROXIDASE L

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.6		1.0 M AMMONIUM SULFATE 50MM CITRATE/PHOSPHATE BUFFER PH 6.6

Crystal Properties
Matthews coefficient	Solvent content
3.36	63.1

Symmetry
Space Group	P 2 3

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	90	IMAGE PLATE	MARRESEARCH	MIRROR	1997-10-09	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MPG/DESY, HAMBURG BEAMLINE BW6		MPG/DESY, HAMBURG	BW6

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	35.5	88.9	0.069	13.1	2		33363			18.38

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	80.7		0.197	4.9	1.7

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	REFINED COORDINATES OF CHLOROPEROXIDASE L	1.8	70	33363	1668	88.9	0.173	0.176	0.205	RANDOM	20.57

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	33.8
p_staggered_tor	14.9
p_planar_tor	4
p_scangle_it	2.92
p_scbond_it	2.05
p_mcangle_it	1.88
p_mcbond_it	1.52
p_multtor_nbd	0.195
p_singtor_nbd	0.173
p_chiral_restr	0.154

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	33.8
p_staggered_tor	14.9
p_planar_tor	4
p_scangle_it	2.92
p_scbond_it	2.05
p_mcangle_it	1.88
p_mcbond_it	1.52
p_multtor_nbd	0.195
p_singtor_nbd	0.173
p_chiral_restr	0.154
p_planar_d	0.037
p_angle_d	0.031
p_plane_restr	0.024
p_bond_d	0.017
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_xyhbond_nbd
p_orthonormal_tor
p_special_tor