Data quality metrics extracted from 3mcs.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": "de6bf3773d8a90263220030b8e8ac6dd",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 51.851,
    "b": 66.243,
    "c": 66.763,
    "alpha": 90.00,
    "beta": 98.41,
    "gamma": 90.00
  },
  "wavelengths": [0.91837,0.97925,0.97894],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.607,2.55],
    "number_observations_unique": 14638,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.078
      },
      {
        "type": "I/SigI",
        "value": 9.000
      },
      {
        "type": "Completeness",
        "value": 97.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.64,2.55],
      "number_observations": 5184,
      "number_observations_unique": 2693,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.654
        },
        {
          "type": "I/SigI",
          "value": 1.3
        },
        {
          "type": "Completeness",
          "value": 95.70
        }
      ]
    },
    {
      "resolution_limits": [2.75,2.64],
      "number_observations": 5705,
      "number_observations_unique": 2946,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.457
        },
        {
          "type": "I/SigI",
          "value": 1.9
        },
        {
          "type": "Completeness",
          "value": 99.00
        }
      ]
    },
    {
      "resolution_limits": [2.87,2.75],
      "number_observations": 5333,
      "number_observations_unique": 2740,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.333
        },
        {
          "type": "I/SigI",
          "value": 2.6
        },
        {
          "type": "Completeness",
          "value": 98.60
        }
      ]
    },
    {
      "resolution_limits": [3.02,2.87],
      "number_observations": 5515,
      "number_observations_unique": 2838,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.241
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 99.00
        }
      ]
    },
    {
      "resolution_limits": [3.21,3.02],
      "number_observations": 5480,
      "number_observations_unique": 2819,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.168
        },
        {
          "type": "I/SigI",
          "value": 5.1
        },
        {
          "type": "Completeness",
          "value": 98.50
        }
      ]
    },
    {
      "resolution_limits": [3.46,3.21],
      "number_observations": 5529,
      "number_observations_unique": 2834,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.101
        },
        {
          "type": "I/SigI",
          "value": 7.9
        },
        {
          "type": "Completeness",
          "value": 98.10
        }
      ]
    },
    {
      "resolution_limits": [3.80,3.46],
      "number_observations": 5315,
      "number_observations_unique": 2727,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.070
        },
        {
          "type": "I/SigI",
          "value": 11.3
        },
        {
          "type": "Completeness",
          "value": 97.80
        }
      ]
    },
    {
      "resolution_limits": [4.35,3.80],
      "number_observations": 5511,
      "number_observations_unique": 2817,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.050
        },
        {
          "type": "I/SigI",
          "value": 15.0
        },
        {
          "type": "Completeness",
          "value": 97.40
        }
      ]
    },
    {
      "resolution_limits": [5.46,4.35],
      "number_observations": 5454,
      "number_observations_unique": 2783,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 19.1
        },
        {
          "type": "Completeness",
          "value": 97.70
        }
      ]
    },
    {
      "resolution_limits": [29.607,5.46],
      "number_observations": 5634,
      "number_observations_unique": 2875,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 22.0
        },
        {
          "type": "Completeness",
          "value": 97.70
        }
      ]
    }
  ]

}
  

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


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