Data quality metrics extracted from 4s3r.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": "b93c8d5ddcbdd6429be2c355c19cd409",
  "space_group_name": "P 21 21 21",
  "unit_cell": {
    "a": 65.00,
    "b": 75.83,
    "c": 163.85,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.98206,0.98004,0.97982,0.97857],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50.0,2.100],
    "number_observations_unique": 48101,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.075
      },
      {
        "type": "I/SigI",
        "value": 17.190
      },
      {
        "type": "Completeness",
        "value": 99.98
      },
      {
        "type": "Redundancy",
        "value": 7.4
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.200,2.100],
      "number_observations": 46002,
      "number_observations_unique": 6153,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.584
        },
        {
          "type": "I/SigI",
          "value": 3.530
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.300,2.200],
      "number_observations": 38465,
      "number_observations_unique": 5154,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.407
        },
        {
          "type": "I/SigI",
          "value": 5.010
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.500,2.300],
      "number_observations": 59976,
      "number_observations_unique": 8020,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.271
        },
        {
          "type": "I/SigI",
          "value": 7.250
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [2.700,2.500],
      "number_observations": 43596,
      "number_observations_unique": 5836,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.178
        },
        {
          "type": "I/SigI",
          "value": 10.660
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.700],
      "number_observations": 45307,
      "number_observations_unique": 6092,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.111
        },
        {
          "type": "I/SigI",
          "value": 15.830
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [3.500,3.000],
      "number_observations": 44859,
      "number_observations_unique": 6108,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.064
        },
        {
          "type": "I/SigI",
          "value": 25.080
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.500],
      "number_observations": 25056,
      "number_observations_unique": 3482,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 34.960
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [6.000,4.000],
      "number_observations": 35597,
      "number_observations_unique": 5017,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.041
        },
        {
          "type": "I/SigI",
          "value": 39.040
        },
        {
          "type": "Completeness",
          "value": 100.000
        }
      ]
    },
    {
      "resolution_limits": [10.000,6.000],
      "number_observations": 11976,
      "number_observations_unique": 1722,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.032
        },
        {
          "type": "I/SigI",
          "value": 40.920
        },
        {
          "type": "Completeness",
          "value": 99.900
        }
      ]
    },
    {
      "resolution_limits": [50.0,10.000],
      "number_observations": 3145,
      "number_observations_unique": 517,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.026
        },
        {
          "type": "I/SigI",
          "value": 41.250
        },
        {
          "type": "Completeness",
          "value": 98.700
        }
      ]
    }
  ]

}
  

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


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