Data quality metrics extracted from 3s8q.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": "f866534f2bc372679fd5565516f91765",
  "space_group_name": "P 2 21 21",
  "unit_cell": {
    "a": 44.316,
    "b": 61.546,
    "c": 113.687,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.93340],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [50,2.100],
    "number_observations_unique": 17823,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.085
      },
      {
        "type": "I/SigI",
        "value": 14.660
      },
      {
        "type": "Completeness",
        "value": 94.600
      },
      {
        "type": "Redundancy",
        "value": 4.6
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.200,2.100],
      "number_observations": 10623,
      "number_observations_unique": 10623,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.478
        },
        {
          "type": "I/SigI",
          "value": 4.110
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [2.300,2.200],
      "number_observations": 8919,
      "number_observations_unique": 8919,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.378
        },
        {
          "type": "I/SigI",
          "value": 5.330
        },
        {
          "type": "Completeness",
          "value": 96.600
        }
      ]
    },
    {
      "resolution_limits": [2.400,2.300],
      "number_observations": 7439,
      "number_observations_unique": 7439,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.299
        },
        {
          "type": "I/SigI",
          "value": 6.550
        },
        {
          "type": "Completeness",
          "value": 96.300
        }
      ]
    },
    {
      "resolution_limits": [2.500,2.400],
      "number_observations": 6303,
      "number_observations_unique": 6303,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.231
        },
        {
          "type": "I/SigI",
          "value": 8.040
        },
        {
          "type": "Completeness",
          "value": 95.200
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.500],
      "number_observations": 20536,
      "number_observations_unique": 20536,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.134
        },
        {
          "type": "I/SigI",
          "value": 12.170
        },
        {
          "type": "Completeness",
          "value": 95.100
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.000],
      "number_observations": 16028,
      "number_observations_unique": 16028,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.053
        },
        {
          "type": "I/SigI",
          "value": 23.470
        },
        {
          "type": "Completeness",
          "value": 93.000
        }
      ]
    },
    {
      "resolution_limits": [5.000,4.000],
      "number_observations": 5773,
      "number_observations_unique": 5773,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.040
        },
        {
          "type": "I/SigI",
          "value": 31.620
        },
        {
          "type": "Completeness",
          "value": 92.700
        }
      ]
    },
    {
      "resolution_limits": [6.000,5.000],
      "number_observations": 2566,
      "number_observations_unique": 2566,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.037
        },
        {
          "type": "I/SigI",
          "value": 30.650
        },
        {
          "type": "Completeness",
          "value": 92.900
        }
      ]
    },
    {
      "resolution_limits": [8.000,6.000],
      "number_observations": 1992,
      "number_observations_unique": 1992,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 31.440
        },
        {
          "type": "Completeness",
          "value": 90.200
        }
      ]
    },
    {
      "resolution_limits": [10.000,8.000],
      "number_observations": 706,
      "number_observations_unique": 706,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 34.940
        },
        {
          "type": "Completeness",
          "value": 89.400
        }
      ]
    },
    {
      "resolution_limits": [15.000,10.000],
      "number_observations": 477,
      "number_observations_unique": 477,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.030
        },
        {
          "type": "I/SigI",
          "value": 34.390
        },
        {
          "type": "Completeness",
          "value": 84.600
        }
      ]
    },
    {
      "resolution_limits": [50,15.000],
      "number_observations": 148,
      "number_observations_unique": 148,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.036
        },
        {
          "type": "I/SigI",
          "value": 27.040
        },
        {
          "type": "Completeness",
          "value": 77.800
        }
      ]
    }
  ]

}
  

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


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