Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 5cv3.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data

{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "2416f40308e7a1fd3d276439e60eab9a",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 87.312,
    "b": 87.312,
    "c": 45.059,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.00400],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.71,3.17],
    "number_observations_unique": 3523,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.1257
      },
      {
        "type": "I/SigI",
        "value": 28.62
      },
      {
        "type": "Completeness",
        "value": 100
      },
      {
        "type": "Redundancy",
        "value": 7
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [3.281,3.17],
      "number_observations_unique": 271,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.2382
        },
        {
          "type": "I/SigI",
          "value": 9.97
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 7.3
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.750],
      "number_observations_unique": 289,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.557
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.500
        }
      ]
    },
    {
      "resolution_limits": [2.850,2.800],
      "number_observations_unique": 265,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.549
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.000
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.850],
      "number_observations_unique": 271,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.504
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.200
        }
      ]
    },
    {
      "resolution_limits": [2.970,2.910],
      "number_observations_unique": 288,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.324
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.500
        }
      ]
    },
    {
      "resolution_limits": [3.040,2.970],
      "number_observations_unique": 271,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.325
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.400
        }
      ]
    },
    {
      "resolution_limits": [3.120,3.040],
      "number_observations_unique": 261,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.292
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.600
        }
      ]
    },
    {
      "resolution_limits": [3.200,3.120],
      "number_observations_unique": 288,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.236
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.500
        }
      ]
    },
    {
      "resolution_limits": [3.300,3.200],
      "number_observations_unique": 272,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.221
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.400
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.300],
      "number_observations_unique": 265,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.200
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.500
        }
      ]
    },
    {
      "resolution_limits": [3.520,3.400],
      "number_observations_unique": 283,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.201
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.300
        }
      ]
    },
    {
      "resolution_limits": [3.660,3.520],
      "number_observations_unique": 282,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.164
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.300
        }
      ]
    },
    {
      "resolution_limits": [3.830,3.660],
      "number_observations_unique": 276,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.133
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.300
        }
      ]
    },
    {
      "resolution_limits": [4.030,3.830],
      "number_observations_unique": 279,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.141
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.100
        }
      ]
    },
    {
      "resolution_limits": [4.290,4.030],
      "number_observations_unique": 277,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.118
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.500
        }
      ]
    },
    {
      "resolution_limits": [4.620,4.290],
      "number_observations_unique": 287,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.114
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.000
        }
      ]
    },
    {
      "resolution_limits": [5.080,4.620],
      "number_observations_unique": 278,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.119
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 14.100
        }
      ]
    },
    {
      "resolution_limits": [5.810,5.080],
      "number_observations_unique": 288,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.600
        }
      ]
    },
    {
      "resolution_limits": [7.320,5.810],
      "number_observations_unique": 292,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 13.700
        }
      ]
    },
    {
      "resolution_limits": [50.000,7.320],
      "number_observations_unique": 311,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.083
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 12.900
        }
      ]
    }
  ]

}

Table 1 generated from MXLIMS-JSON (via JavaScript):

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	38.710	50.000	2.800
High resolution limit [Å]	3.170	7.320	2.750
R(merge)	0.1257	0.0830	0.5570
Completeness [%]	100.0	100.0	100.0
Multiplicity	7.0	12.9	13.5

Binned data generated from MXLIMS-JSON (via JavaScript):

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	7.320	0.0830	100.0	12.9
7.320	-	5.810	0.1020	100.0	13.7
5.810	-	5.080	0.1240	100.0	13.6
5.080	-	4.620	0.1190	100.0	14.1
4.620	-	4.290	0.1140	100.0	14.0
4.290	-	4.030	0.1180	100.0	14.5
4.030	-	3.830	0.1410	100.0	14.1
3.830	-	3.660	0.1330	100.0	14.3
3.660	-	3.520	0.1640	100.0	14.3
3.520	-	3.400	0.2010	100.0	14.3
3.400	-	3.300	0.2000	100.0	14.5
3.300	-	3.200	0.2210	100.0	14.4
3.281	-	3.170	0.2382	100.0	7.3
3.200	-	3.120	0.2360	100.0	14.5
3.120	-	3.040	0.2920	100.0	14.6
3.040	-	2.970	0.3250	100.0	14.4
2.970	-	2.910	0.3240	100.0	14.5
2.910	-	2.850	0.5040	100.0	14.2
2.850	-	2.800	0.5490	100.0	14.0
2.800	-	2.750	0.5570	100.0	13.5