Data quality metrics extracted from 3s5r.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": "82bc26463a03990ce50f1959c504393e",
  "space_group_name": "C 2 2 21",
  "unit_cell": {
    "a": 74.433,
    "b": 110.721,
    "c": 126.030,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.91837,0.97936],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [29.279,2.60],
    "number_observations_unique": 16314,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.055
      },
      {
        "type": "I/SigI",
        "value": 10.900
      },
      {
        "type": "Completeness",
        "value": 98.200
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.690,2.600],
      "number_observations": 6454,
      "number_observations_unique": 3000,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.627
        },
        {
          "type": "I/SigI",
          "value": 1.7
        },
        {
          "type": "Completeness",
          "value": 99.000
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.690],
      "number_observations": 6690,
      "number_observations_unique": 3117,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.484
        },
        {
          "type": "I/SigI",
          "value": 2.1
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [2.930,2.800],
      "number_observations": 6702,
      "number_observations_unique": 3120,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.358
        },
        {
          "type": "I/SigI",
          "value": 2.8
        },
        {
          "type": "Completeness",
          "value": 99.100
        }
      ]
    },
    {
      "resolution_limits": [3.080,2.930],
      "number_observations": 6401,
      "number_observations_unique": 2980,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.251
        },
        {
          "type": "I/SigI",
          "value": 3.9
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [3.270,3.080],
      "number_observations": 6545,
      "number_observations_unique": 3043,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.165
        },
        {
          "type": "I/SigI",
          "value": 5.8
        },
        {
          "type": "Completeness",
          "value": 99.200
        }
      ]
    },
    {
      "resolution_limits": [3.520,3.270],
      "number_observations": 6554,
      "number_observations_unique": 3056,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.099
        },
        {
          "type": "I/SigI",
          "value": 8.7
        },
        {
          "type": "Completeness",
          "value": 98.900
        }
      ]
    },
    {
      "resolution_limits": [3.880,3.520],
      "number_observations": 6694,
      "number_observations_unique": 3123,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.060
        },
        {
          "type": "I/SigI",
          "value": 12.6
        },
        {
          "type": "Completeness",
          "value": 98.500
        }
      ]
    },
    {
      "resolution_limits": [4.430,3.880],
      "number_observations": 6462,
      "number_observations_unique": 3000,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "I/SigI",
          "value": 19.1
        },
        {
          "type": "Completeness",
          "value": 97.700
        }
      ]
    },
    {
      "resolution_limits": [5.570,4.430],
      "number_observations": 6429,
      "number_observations_unique": 2995,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.028
        },
        {
          "type": "I/SigI",
          "value": 24.0
        },
        {
          "type": "Completeness",
          "value": 96.500
        }
      ]
    },
    {
      "resolution_limits": [29.279,5.570],
      "number_observations": 6387,
      "number_observations_unique": 2987,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.021
        },
        {
          "type": "I/SigI",
          "value": 29.1
        },
        {
          "type": "Completeness",
          "value": 94.700
        }
      ]
    }
  ]

}
  

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


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