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

Data quality metrics extracted from 8hro.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": "db7ca2d5f95b63f742130d9208bfd900",
  "space_group_name": "C 1 2 1",
  "unit_cell": {
    "a": 90.730,
    "b": 117.348,
    "c": 75.815,
    "alpha": 90.00,
    "beta": 116.88,
    "gamma": 90.00
  },
  "wavelengths": [0.98000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.00,2.59],
    "number_observations_unique": 20397,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.111
      },
      {
        "type": "I/SigI",
        "value": 14.4
      },
      {
        "type": "Completeness",
        "value": 92.8
      },
      {
        "type": "Redundancy",
        "value": 2.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.64,2.59],
      "number_observations_unique": 1768,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.274
        },
        {
          "type": "Completeness",
          "value": 84.5
        },
        {
          "type": "Redundancy",
          "value": 1.8
        }
      ]
    },
    {
      "resolution_limits": [2.69,2.64],
      "number_observations_unique": 1835,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.260
        },
        {
          "type": "Completeness",
          "value": 85.3
        },
        {
          "type": "Redundancy",
          "value": 2.0
        }
      ]
    },
    {
      "resolution_limits": [2.74,2.69],
      "number_observations_unique": 1870,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.227
        },
        {
          "type": "Completeness",
          "value": 85.2
        },
        {
          "type": "Redundancy",
          "value": 2.0
        }
      ]
    },
    {
      "resolution_limits": [2.80,2.74],
      "number_observations_unique": 1909,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.205
        },
        {
          "type": "Completeness",
          "value": 89.6
        },
        {
          "type": "Redundancy",
          "value": 2.1
        }
      ]
    },
    {
      "resolution_limits": [2.86,2.80],
      "number_observations_unique": 1912,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.198
        },
        {
          "type": "Completeness",
          "value": 88.7
        },
        {
          "type": "Redundancy",
          "value": 2.1
        }
      ]
    },
    {
      "resolution_limits": [2.93,2.86],
      "number_observations_unique": 1889,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.190
        },
        {
          "type": "Completeness",
          "value": 88.8
        },
        {
          "type": "Redundancy",
          "value": 2.2
        }
      ]
    },
    {
      "resolution_limits": [3.00,2.93],
      "number_observations_unique": 1951,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.170
        },
        {
          "type": "Completeness",
          "value": 90.2
        },
        {
          "type": "Redundancy",
          "value": 2.2
        }
      ]
    },
    {
      "resolution_limits": [3.08,3.00],
      "number_observations_unique": 1947,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.159
        },
        {
          "type": "Completeness",
          "value": 91.5
        },
        {
          "type": "Redundancy",
          "value": 2.4
        }
      ]
    },
    {
      "resolution_limits": [3.17,3.08],
      "number_observations_unique": 1965,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.130
        },
        {
          "type": "Completeness",
          "value": 91.5
        },
        {
          "type": "Redundancy",
          "value": 2.4
        }
      ]
    },
    {
      "resolution_limits": [3.28,3.17],
      "number_observations_unique": 1979,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "Completeness",
          "value": 93.4
        },
        {
          "type": "Redundancy",
          "value": 2.5
        }
      ]
    },
    {
      "resolution_limits": [3.39,3.28],
      "number_observations_unique": 2050,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "Completeness",
          "value": 94.6
        },
        {
          "type": "Redundancy",
          "value": 2.6
        }
      ]
    },
    {
      "resolution_limits": [3.53,3.39],
      "number_observations_unique": 2020,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.107
        },
        {
          "type": "Completeness",
          "value": 93.7
        },
        {
          "type": "Redundancy",
          "value": 2.6
        }
      ]
    },
    {
      "resolution_limits": [3.69,3.53],
      "number_observations_unique": 1995,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
        },
        {
          "type": "Completeness",
          "value": 93.2
        },
        {
          "type": "Redundancy",
          "value": 2.8
        }
      ]
    },
    {
      "resolution_limits": [3.88,3.69],
      "number_observations_unique": 2032,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.115
        },
        {
          "type": "Completeness",
          "value": 94.8
        },
        {
          "type": "Redundancy",
          "value": 2.8
        }
      ]
    },
    {
      "resolution_limits": [4.13,3.88],
      "number_observations_unique": 2110,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.102
        },
        {
          "type": "Completeness",
          "value": 96.3
        },
        {
          "type": "Redundancy",
          "value": 3.0
        }
      ]
    },
    {
      "resolution_limits": [4.45,4.13],
      "number_observations_unique": 2080,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.100
        },
        {
          "type": "Completeness",
          "value": 98.8
        },
        {
          "type": "Redundancy",
          "value": 3.1
        }
      ]
    },
    {
      "resolution_limits": [4.89,4.45],
      "number_observations_unique": 2106,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "Completeness",
          "value": 98.6
        },
        {
          "type": "Redundancy",
          "value": 3.2
        }
      ]
    },
    {
      "resolution_limits": [5.60,4.89],
      "number_observations_unique": 2148,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 99.0
        },
        {
          "type": "Redundancy",
          "value": 3.2
        }
      ]
    },
    {
      "resolution_limits": [7.05,5.60],
      "number_observations_unique": 2135,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "Completeness",
          "value": 99.8
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [50.00,7.05],
      "number_observations_unique": 2137,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "Completeness",
          "value": 99.3
        },
        {
          "type": "Redundancy",
          "value": 3.6
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	50.000	50.000	2.690
High resolution limit [Å]	2.590	7.050	2.640
R(merge)	0.1110	0.0690	0.2600
Completeness [%]	92.8	99.3	85.3
Multiplicity	2.6	3.6	2.0

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
50.000	-	7.050	0.0690	99.3	3.6
7.050	-	5.600	0.0790	99.8	3.4
5.600	-	4.890	0.0820	99.0	3.2
4.890	-	4.450	0.0860	98.6	3.2
4.450	-	4.130	0.1000	98.8	3.1
4.130	-	3.880	0.1020	96.3	3.0
3.880	-	3.690	0.1150	94.8	2.8
3.690	-	3.530	0.1100	93.2	2.8
3.530	-	3.390	0.1070	93.7	2.6
3.390	-	3.280	0.1230	94.6	2.6
3.280	-	3.170	0.1230	93.4	2.5
3.170	-	3.080	0.1300	91.5	2.4
3.080	-	3.000	0.1590	91.5	2.4
3.000	-	2.930	0.1700	90.2	2.2
2.930	-	2.860	0.1900	88.8	2.2
2.860	-	2.800	0.1980	88.7	2.1
2.800	-	2.740	0.2050	89.6	2.1
2.740	-	2.690	0.2270	85.2	2.0
2.690	-	2.640	0.2600	85.3	2.0
2.640	-	2.590	0.2740	84.5	1.8