Data quality metrics extracted from 3mrl.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": "76bf5ded5916fd0d2010c60da8cca05f",
  "space_group_name": "P 1 21 1",
  "unit_cell": {
    "a": 53.634,
    "b": 80.973,
    "c": 57.019,
    "alpha": 90.00,
    "beta": 113.17,
    "gamma": 90.00
  },
  "wavelengths": [0.97569],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,2.400],
    "number_observations_unique": 16618,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.133
      },
      {
        "type": "I/SigI",
        "value": 7.820
      },
      {
        "type": "Completeness",
        "value": 93.900
      },
      {
        "type": "Redundancy",
        "value": 2.99
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.48,2.40],
      "number_observations": 3798,
      "number_observations_unique": 1495,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.553
        },
        {
          "type": "I/SigI",
          "value": 2.9
        },
        {
          "type": "Completeness",
          "value": 90.20
        }
      ]
    },
    {
      "resolution_limits": [2.58,2.48],
      "number_observations": 4236,
      "number_observations_unique": 1611,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.496
        },
        {
          "type": "I/SigI",
          "value": 3.5
        },
        {
          "type": "Completeness",
          "value": 91.20
        }
      ]
    },
    {
      "resolution_limits": [2.68,2.58],
      "number_observations": 3694,
      "number_observations_unique": 1409,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.354
        },
        {
          "type": "I/SigI",
          "value": 4.4
        },
        {
          "type": "Completeness",
          "value": 90.90
        }
      ]
    },
    {
      "resolution_limits": [2.80,2.68],
      "number_observations": 3701,
      "number_observations_unique": 1406,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.264
        },
        {
          "type": "I/SigI",
          "value": 5.0
        },
        {
          "type": "Completeness",
          "value": 90.90
        }
      ]
    },
    {
      "resolution_limits": [2.94,2.80],
      "number_observations": 3576,
      "number_observations_unique": 1346,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.201
        },
        {
          "type": "I/SigI",
          "value": 6.0
        },
        {
          "type": "Completeness",
          "value": 90.00
        }
      ]
    },
    {
      "resolution_limits": [3.10,2.94],
      "number_observations": 3373,
      "number_observations_unique": 1265,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.151
        },
        {
          "type": "I/SigI",
          "value": 7.1
        },
        {
          "type": "Completeness",
          "value": 90.00
        }
      ]
    },
    {
      "resolution_limits": [3.29,3.10],
      "number_observations": 4587,
      "number_observations_unique": 1324,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.249
        },
        {
          "type": "I/SigI",
          "value": 7.9
        },
        {
          "type": "Completeness",
          "value": 99.30
        }
      ]
    },
    {
      "resolution_limits": [3.51,3.29],
      "number_observations": 4199,
      "number_observations_unique": 1203,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.190
        },
        {
          "type": "I/SigI",
          "value": 9.2
        },
        {
          "type": "Completeness",
          "value": 98.80
        }
      ]
    },
    {
      "resolution_limits": [3.79,3.51],
      "number_observations": 3960,
      "number_observations_unique": 1147,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.143
        },
        {
          "type": "I/SigI",
          "value": 10.6
        },
        {
          "type": "Completeness",
          "value": 98.30
        }
      ]
    },
    {
      "resolution_limits": [4.16,3.79],
      "number_observations": 3647,
      "number_observations_unique": 1070,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.113
        },
        {
          "type": "I/SigI",
          "value": 11.7
        },
        {
          "type": "Completeness",
          "value": 98.10
        }
      ]
    },
    {
      "resolution_limits": [4.65,4.16],
      "number_observations": 3168,
      "number_observations_unique": 946,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "I/SigI",
          "value": 12.8
        },
        {
          "type": "Completeness",
          "value": 97.60
        }
      ]
    },
    {
      "resolution_limits": [5.37,4.65],
      "number_observations": 2836,
      "number_observations_unique": 853,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.086
        },
        {
          "type": "I/SigI",
          "value": 13.1
        },
        {
          "type": "Completeness",
          "value": 98.00
        }
      ]
    },
    {
      "resolution_limits": [6.57,5.37],
      "number_observations": 2280,
      "number_observations_unique": 709,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.090
        },
        {
          "type": "I/SigI",
          "value": 12.9
        },
        {
          "type": "Completeness",
          "value": 98.20
        }
      ]
    },
    {
      "resolution_limits": [9.30,6.57],
      "number_observations": 1879,
      "number_observations_unique": 561,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.071
        },
        {
          "type": "I/SigI",
          "value": 13.7
        },
        {
          "type": "Completeness",
          "value": 97.90
        }
      ]
    },
    {
      "resolution_limits": [50.0,9.30],
      "number_observations": 738,
      "number_observations_unique": 273,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.061
        },
        {
          "type": "I/SigI",
          "value": 12.2
        },
        {
          "type": "Completeness",
          "value": 84.00
        }
      ]
    }
  ]

}
  

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


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