Data quality metrics extracted from 3h12.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": "918917264da4f74e1807b6533be7ce77",
  "space_group_name": "I 4",
  "unit_cell": {
    "a": 116.148,
    "b": 116.148,
    "c": 128.136,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97910],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.000,1.490],
    "number_observations_unique": 240271,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.053
      },
      {
        "type": "I/SigI",
        "value": 20.574
      },
      {
        "type": "Completeness",
        "value": 88.700
      },
      {
        "type": "Redundancy",
        "value": 2.400
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.52,1.49],
      "number_observations_unique": 9459,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.785
        },
        {
          "type": "Completeness",
          "value": 69.90
        },
        {
          "type": "Redundancy",
          "value": 2.00
        }
      ]
    },
    {
      "resolution_limits": [1.54,1.52],
      "number_observations_unique": 11412,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.711
        },
        {
          "type": "Completeness",
          "value": 84.50
        },
        {
          "type": "Redundancy",
          "value": 2.10
        }
      ]
    },
    {
      "resolution_limits": [1.57,1.54],
      "number_observations_unique": 12230,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.598
        },
        {
          "type": "Completeness",
          "value": 90.00
        },
        {
          "type": "Redundancy",
          "value": 2.20
        }
      ]
    },
    {
      "resolution_limits": [1.61,1.57],
      "number_observations_unique": 12371,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.553
        },
        {
          "type": "Completeness",
          "value": 91.30
        },
        {
          "type": "Redundancy",
          "value": 2.30
        }
      ]
    },
    {
      "resolution_limits": [1.64,1.61],
      "number_observations_unique": 12366,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.464
        },
        {
          "type": "Completeness",
          "value": 91.70
        },
        {
          "type": "Redundancy",
          "value": 2.30
        }
      ]
    },
    {
      "resolution_limits": [1.68,1.64],
      "number_observations_unique": 12483,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.396
        },
        {
          "type": "Completeness",
          "value": 91.40
        },
        {
          "type": "Redundancy",
          "value": 2.30
        }
      ]
    },
    {
      "resolution_limits": [1.72,1.68],
      "number_observations_unique": 12380,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.332
        },
        {
          "type": "Completeness",
          "value": 91.90
        },
        {
          "type": "Redundancy",
          "value": 2.30
        }
      ]
    },
    {
      "resolution_limits": [1.77,1.72],
      "number_observations_unique": 12380,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.281
        },
        {
          "type": "Completeness",
          "value": 91.40
        },
        {
          "type": "Redundancy",
          "value": 2.40
        }
      ]
    },
    {
      "resolution_limits": [1.82,1.77],
      "number_observations_unique": 12377,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.225
        },
        {
          "type": "Completeness",
          "value": 91.30
        },
        {
          "type": "Redundancy",
          "value": 2.40
        }
      ]
    },
    {
      "resolution_limits": [1.88,1.82],
      "number_observations_unique": 12341,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.190
        },
        {
          "type": "Completeness",
          "value": 91.10
        },
        {
          "type": "Redundancy",
          "value": 2.40
        }
      ]
    },
    {
      "resolution_limits": [1.94,1.88],
      "number_observations_unique": 12271,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.160
        },
        {
          "type": "Completeness",
          "value": 91.10
        },
        {
          "type": "Redundancy",
          "value": 2.40
        }
      ]
    },
    {
      "resolution_limits": [2.02,1.94],
      "number_observations_unique": 12380,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.124
        },
        {
          "type": "Completeness",
          "value": 91.00
        },
        {
          "type": "Redundancy",
          "value": 2.40
        }
      ]
    },
    {
      "resolution_limits": [2.11,2.02],
      "number_observations_unique": 12230,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "Completeness",
          "value": 90.60
        },
        {
          "type": "Redundancy",
          "value": 2.50
        }
      ]
    },
    {
      "resolution_limits": [2.23,2.11],
      "number_observations_unique": 12231,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.082
        },
        {
          "type": "Completeness",
          "value": 90.30
        },
        {
          "type": "Redundancy",
          "value": 2.50
        }
      ]
    },
    {
      "resolution_limits": [2.37,2.23],
      "number_observations_unique": 12235,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "Completeness",
          "value": 90.00
        },
        {
          "type": "Redundancy",
          "value": 2.60
        }
      ]
    },
    {
      "resolution_limits": [2.55,2.37],
      "number_observations_unique": 12047,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "Completeness",
          "value": 89.40
        },
        {
          "type": "Redundancy",
          "value": 2.70
        }
      ]
    },
    {
      "resolution_limits": [2.80,2.55],
      "number_observations_unique": 12054,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "Completeness",
          "value": 88.80
        },
        {
          "type": "Redundancy",
          "value": 2.70
        }
      ]
    },
    {
      "resolution_limits": [3.21,2.80],
      "number_observations_unique": 11828,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "Completeness",
          "value": 87.50
        },
        {
          "type": "Redundancy",
          "value": 2.70
        }
      ]
    },
    {
      "resolution_limits": [4.04,3.21],
      "number_observations_unique": 11656,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "Completeness",
          "value": 86.00
        },
        {
          "type": "Redundancy",
          "value": 2.70
        }
      ]
    },
    {
      "resolution_limits": [50.00,4.04],
      "number_observations_unique": 11540,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "Completeness",
          "value": 85.20
        },
        {
          "type": "Redundancy",
          "value": 2.80
        }
      ]
    }
  ]

}
  

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


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