Data quality metrics extracted from 3ai7.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": "f440f8e937149c6c877395db5ef50f1d",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 142.26,
    "b": 184.41,
    "c": 157.44,
    "alpha": 90.00,
    "beta": 97.31,
    "gamma": 90.00
  },
  "wavelengths": [1.00000],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [156.16,2.200],
    "number_observations_unique": 401973,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.085
      },
      {
        "type": "Completeness",
        "value": 98.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.30,2.20],
      "number_observations": 169230,
      "number_observations_unique": 47288,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.290
        },
        {
          "type": "I/SigI",
          "value": 4.6
        },
        {
          "type": "Completeness",
          "value": 93.40
        }
      ]
    },
    {
      "resolution_limits": [2.40,2.30],
      "number_observations": 158052,
      "number_observations_unique": 42428,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.238
        },
        {
          "type": "I/SigI",
          "value": 5.7
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    },
    {
      "resolution_limits": [2.50,2.40],
      "number_observations": 134265,
      "number_observations_unique": 35907,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.212
        },
        {
          "type": "I/SigI",
          "value": 6.3
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    },
    {
      "resolution_limits": [2.70,2.50],
      "number_observations": 213168,
      "number_observations_unique": 56799,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.168
        },
        {
          "type": "I/SigI",
          "value": 7.8
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [3.00,2.70],
      "number_observations": 224703,
      "number_observations_unique": 59361,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.125
        },
        {
          "type": "I/SigI",
          "value": 10.2
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [4.00,3.00],
      "number_observations": 349167,
      "number_observations_unique": 92314,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.069
        },
        {
          "type": "I/SigI",
          "value": 16.5
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    },
    {
      "resolution_limits": [7.00,4.00],
      "number_observations": 208866,
      "number_observations_unique": 55098,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 23.2
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [10.00,7.00],
      "number_observations": 31615,
      "number_observations_unique": 8400,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 26.9
        },
        {
          "type": "Completeness",
          "value": 99.80
        }
      ]
    },
    {
      "resolution_limits": [156.16,10.00],
      "number_observations": 15741,
      "number_observations_unique": 4378,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 28.5
        },
        {
          "type": "Completeness",
          "value": 98.10
        }
      ]
    }
  ]

}
  

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


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