Data quality metrics extracted from 3m5k.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": "72f38b86a85c0c5af6cfb56dfd4cd90d",
  "space_group_name": "P 43 3 2",
  "unit_cell": {
    "a": 149.639,
    "b": 149.639,
    "c": 149.639,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91837,0.97946,0.97932],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.347,1.86],
    "number_observations_unique": 48462,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.086
      },
      {
        "type": "I/SigI",
        "value": 12.700
      },
      {
        "type": "Completeness",
        "value": 99.800
      },
      {
        "type": "Redundancy",
        "value": 10.669
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.93,1.86],
      "number_observations": 53090,
      "number_observations_unique": 9448,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.821
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [2.00,1.93],
      "number_observations": 47083,
      "number_observations_unique": 8251,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.559
        },
        {
          "type": "I/SigI",
          "value": 3.0
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [2.09,2.00],
      "number_observations": 51744,
      "number_observations_unique": 9038,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.405
        },
        {
          "type": "I/SigI",
          "value": 4.0
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [2.20,2.09],
      "number_observations": 52560,
      "number_observations_unique": 9144,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.274
        },
        {
          "type": "I/SigI",
          "value": 5.8
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [2.34,2.20],
      "number_observations": 52131,
      "number_observations_unique": 9278,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.210
        },
        {
          "type": "I/SigI",
          "value": 7.9
        },
        {
          "type": "Completeness",
          "value": 99.70
        }
      ]
    },
    {
      "resolution_limits": [2.52,2.34],
      "number_observations": 52388,
      "number_observations_unique": 9089,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.153
        },
        {
          "type": "I/SigI",
          "value": 10.2
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [2.78,2.52],
      "number_observations": 53743,
      "number_observations_unique": 9338,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.110
        },
        {
          "type": "I/SigI",
          "value": 14.3
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [3.18,2.78],
      "number_observations": 51679,
      "number_observations_unique": 9024,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 19.2
        },
        {
          "type": "Completeness",
          "value": 100.00
        }
      ]
    },
    {
      "resolution_limits": [4.00,3.18],
      "number_observations": 50394,
      "number_observations_unique": 9069,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 27.0
        },
        {
          "type": "Completeness",
          "value": 99.90
        }
      ]
    },
    {
      "resolution_limits": [29.347,4.00],
      "number_observations": 51796,
      "number_observations_unique": 9135,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 32.9
        },
        {
          "type": "Completeness",
          "value": 99.40
        }
      ]
    }
  ]

}
  

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


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