Data quality metrics extracted from 3tze.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": "b8fd05a4585e8db4afbb450ee8ae4cde",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 54.11,
    "b": 79.16,
    "c": 177.01,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97949],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.600],
    "number_observations_unique": 23335,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.078
      },
      {
        "type": "I/SigI",
        "value": 14.710
      },
      {
        "type": "Completeness",
        "value": 96.500
      },
      {
        "type": "Redundancy",
        "value": 4.8
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.670,2.600],
      "number_observations": 5389,
      "number_observations_unique": 1760,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.517
        },
        {
          "type": "I/SigI",
          "value": 2.230
        },
        {
          "type": "Completeness",
          "value": 89.500
        },
        {
          "type": "Redundancy",
          "value": 3.4
        }
      ]
    },
    {
      "resolution_limits": [2.740,2.670],
      "number_observations": 5738,
      "number_observations_unique": 1560,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.421
        },
        {
          "type": "I/SigI",
          "value": 2.870
        },
        {
          "type": "Completeness",
          "value": 89.600
        }
      ]
    },
    {
      "resolution_limits": [2.820,2.740],
      "number_observations": 5851,
      "number_observations_unique": 1522,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.381
        },
        {
          "type": "I/SigI",
          "value": 3.310
        },
        {
          "type": "Completeness",
          "value": 92.000
        }
      ]
    },
    {
      "resolution_limits": [2.910,2.820],
      "number_observations": 6149,
      "number_observations_unique": 1499,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.310
        },
        {
          "type": "I/SigI",
          "value": 4.230
        },
        {
          "type": "Completeness",
          "value": 93.500
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.910],
      "number_observations": 6518,
      "number_observations_unique": 1512,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.266
        },
        {
          "type": "I/SigI",
          "value": 4.940
        },
        {
          "type": "Completeness",
          "value": 95.100
        }
      ]
    },
    {
      "resolution_limits": [3.110,3.000],
      "number_observations": 6742,
      "number_observations_unique": 1449,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.238
        },
        {
          "type": "I/SigI",
          "value": 6.060
        },
        {
          "type": "Completeness",
          "value": 96.900
        }
      ]
    },
    {
      "resolution_limits": [3.230,3.110],
      "number_observations": 6882,
      "number_observations_unique": 1438,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.186
        },
        {
          "type": "I/SigI",
          "value": 8.020
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    },
    {
      "resolution_limits": [3.360,3.230],
      "number_observations": 7136,
      "number_observations_unique": 1414,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.155
        },
        {
          "type": "I/SigI",
          "value": 10.090
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [3.510,3.360],
      "number_observations": 7016,
      "number_observations_unique": 1330,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.112
        },
        {
          "type": "I/SigI",
          "value": 13.930
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [3.680,3.510],
      "number_observations": 6890,
      "number_observations_unique": 1301,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.092
        },
        {
          "type": "I/SigI",
          "value": 17.610
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [3.880,3.680],
      "number_observations": 6747,
      "number_observations_unique": 1254,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.075
        },
        {
          "type": "I/SigI",
          "value": 21.050
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [4.110,3.880],
      "number_observations": 6413,
      "number_observations_unique": 1174,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.065
        },
        {
          "type": "I/SigI",
          "value": 23.700
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [4.390,4.110],
      "number_observations": 5966,
      "number_observations_unique": 1094,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.054
        },
        {
          "type": "I/SigI",
          "value": 27.120
        },
        {
          "type": "Completeness",
          "value": 99.400
        }
      ]
    },
    {
      "resolution_limits": [4.750,4.390],
      "number_observations": 5741,
      "number_observations_unique": 1047,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 29.010
        },
        {
          "type": "Completeness",
          "value": 99.500
        }
      ]
    },
    {
      "resolution_limits": [5.200,4.750],
      "number_observations": 5355,
      "number_observations_unique": 963,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.046
        },
        {
          "type": "I/SigI",
          "value": 29.040
        },
        {
          "type": "Completeness",
          "value": 99.800
        }
      ]
    },
    {
      "resolution_limits": [5.810,5.200],
      "number_observations": 4969,
      "number_observations_unique": 886,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 26.650
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [6.710,5.810],
      "number_observations": 4426,
      "number_observations_unique": 792,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.049
        },
        {
          "type": "I/SigI",
          "value": 26.120
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [8.220,6.710],
      "number_observations": 3676,
      "number_observations_unique": 665,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 31.530
        },
        {
          "type": "Completeness",
          "value": 99.700
        }
      ]
    },
    {
      "resolution_limits": [11.630,8.220],
      "number_observations": 2876,
      "number_observations_unique": 539,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 39.460
        },
        {
          "type": "Completeness",
          "value": 99.600
        }
      ]
    },
    {
      "resolution_limits": [50.0,11.630],
      "number_observations": 1554,
      "number_observations_unique": 321,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 36.170
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    }
  ]

}
  

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


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