Data quality metrics extracted from 3mcq.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": "320caa9e94f7db21428ec47127549b3a",
  "space_group_name": "P 31 2 1",
  "unit_cell": {
    "a": 59.225,
    "b": 59.225,
    "c": 159.766,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.91162,0.97951,0.97936],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.117,1.91],
    "number_observations_unique": 25856,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.049
      },
      {
        "type": "I/SigI",
        "value": 19.170
      },
      {
        "type": "Completeness",
        "value": 99.300
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.98,1.91],
      "number_observations": 18856,
      "number_observations_unique": 4918,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.640
        },
        {
          "type": "I/SigI",
          "value": 2.3
        },
        {
          "type": "Completeness",
          "value": 99.10
        }
      ]
    },
    {
      "resolution_limits": [2.06,1.98],
      "number_observations": 20319,
      "number_observations_unique": 4794,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.478
        },
        {
          "type": "I/SigI",
          "value": 3.4
        },
        {
          "type": "Completeness",
          "value": 99.30
        }
      ]
    },
    {
      "resolution_limits": [2.15,2.06],
      "number_observations": 24358,
      "number_observations_unique": 4646,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.414
        },
        {
          "type": "I/SigI",
          "value": 4.8
        },
        {
          "type": "Completeness",
          "value": 99.40
        }
      ]
    },
    {
      "resolution_limits": [2.26,2.15],
      "number_observations": 27177,
      "number_observations_unique": 4711,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.278
        },
        {
          "type": "I/SigI",
          "value": 7.2
        },
        {
          "type": "Completeness",
          "value": 99.10
        }
      ]
    },
    {
      "resolution_limits": [2.41,2.26],
      "number_observations": 34318,
      "number_observations_unique": 5103,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.204
        },
        {
          "type": "I/SigI",
          "value": 10.3
        },
        {
          "type": "Completeness",
          "value": 99.20
        }
      ]
    },
    {
      "resolution_limits": [2.59,2.41],
      "number_observations": 36023,
      "number_observations_unique": 4675,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.145
        },
        {
          "type": "I/SigI",
          "value": 14.7
        },
        {
          "type": "Completeness",
          "value": 99.30
        }
      ]
    },
    {
      "resolution_limits": [2.85,2.59],
      "number_observations": 37443,
      "number_observations_unique": 4856,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.093
        },
        {
          "type": "I/SigI",
          "value": 20.5
        },
        {
          "type": "Completeness",
          "value": 99.50
        }
      ]
    },
    {
      "resolution_limits": [3.26,2.85],
      "number_observations": 37178,
      "number_observations_unique": 4838,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "I/SigI",
          "value": 30.8
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    },
    {
      "resolution_limits": [4.10,3.26],
      "number_observations": 36819,
      "number_observations_unique": 4832,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 44.6
        },
        {
          "type": "Completeness",
          "value": 99.60
        }
      ]
    },
    {
      "resolution_limits": [29.117,4.10],
      "number_observations": 36869,
      "number_observations_unique": 4919,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 52.0
        },
        {
          "type": "Completeness",
          "value": 99.10
        }
      ]
    }
  ]

}
  

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


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