Data quality metrics extracted from 3s5q.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": "4100545d37c564f9b1eb4cfd318d358f",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 41.062,
    "b": 60.473,
    "c": 77.221,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97954,0.91837,0.97874],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [36.250,1.85],
    "number_observations_unique": 16569,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.097
      },
      {
        "type": "I/SigI",
        "value": 11.410
      },
      {
        "type": "Completeness",
        "value": 97.100
      },
      {
        "type": "Redundancy",
        "value": 3.98
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [1.920,1.850],
      "number_observations": 6715,
      "number_observations_unique": 1684,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.683
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 96.100
        },
        {
          "type": "Redundancy",
          "value": 3.99
        }
      ]
    },
    {
      "resolution_limits": [1.990,1.920],
      "number_observations": 5932,
      "number_observations_unique": 1469,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.521
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 96.300
        }
      ]
    },
    {
      "resolution_limits": [2.080,1.990],
      "number_observations": 6565,
      "number_observations_unique": 1629,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.374
        },
        {
          "type": "I/SigI",
          "value": 3.8
        },
        {
          "type": "Completeness",
          "value": 96.700
        }
      ]
    },
    {
      "resolution_limits": [2.190,2.080],
      "number_observations": 6587,
      "number_observations_unique": 1623,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.300
        },
        {
          "type": "I/SigI",
          "value": 4.7
        },
        {
          "type": "Completeness",
          "value": 96.800
        }
      ]
    },
    {
      "resolution_limits": [2.330,2.190],
      "number_observations": 6740,
      "number_observations_unique": 1664,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.239
        },
        {
          "type": "I/SigI",
          "value": 5.9
        },
        {
          "type": "Completeness",
          "value": 96.800
        }
      ]
    },
    {
      "resolution_limits": [2.510,2.330],
      "number_observations": 6698,
      "number_observations_unique": 1658,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.176
        },
        {
          "type": "I/SigI",
          "value": 7.7
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [2.760,2.510],
      "number_observations": 6652,
      "number_observations_unique": 1657,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.129
        },
        {
          "type": "I/SigI",
          "value": 10.2
        },
        {
          "type": "Completeness",
          "value": 97.500
        }
      ]
    },
    {
      "resolution_limits": [3.160,2.760],
      "number_observations": 6712,
      "number_observations_unique": 1678,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.079
        },
        {
          "type": "I/SigI",
          "value": 15.3
        },
        {
          "type": "Completeness",
          "value": 98.200
        }
      ]
    },
    {
      "resolution_limits": [3.980,3.160],
      "number_observations": 6647,
      "number_observations_unique": 1691,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.042
        },
        {
          "type": "I/SigI",
          "value": 25.8
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [36.250,3.980],
      "number_observations": 6742,
      "number_observations_unique": 1816,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 32.3
        },
        {
          "type": "Completeness",
          "value": 97.300
        }
      ]
    }
  ]

}
  

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


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