Data quality metrics extracted from 5dek.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": "7dc1c403cc9335a08457e3400476e631",
  "space_group_name": "P 43 21 2",
  "unit_cell": {
    "a": 44.059,
    "b": 44.059,
    "c": 85.398,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [0.97856],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [39.15,2.000],
    "number_observations": 77578,
    "number_observations_unique": 10680,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.126
      },
      {
        "type": "R(meas)",
        "value": 0.128
      },
      {
        "type": "R(pim)",
        "value": 0.038
      },
      {
        "type": "I/SigI",
        "value": 7.500
      },
      {
        "type": "Completeness",
        "value": 97.600
      },
      {
        "type": "Redundancy",
        "value": 12.800
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.030,2.000],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.682
        },
        {
          "type": "I/SigI",
          "value": 1.8
        },
        {
          "type": "Completeness",
          "value": 96.600
        },
        {
          "type": "Redundancy",
          "value": 7.500
        }
      ]
    },
    {
      "resolution_limits": [2.070,2.030],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.940
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 8.700
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.070],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.997
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 9.700
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.110],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.912
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 11.600
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.150],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.745
        },
        {
          "type": "Completeness",
          "value": 97.000
        },
        {
          "type": "Redundancy",
          "value": 12.700
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.200],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.630
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 13.700
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.250],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.572
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 14.200
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.310],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.460
        },
        {
          "type": "Completeness",
          "value": 97.300
        },
        {
          "type": "Redundancy",
          "value": 14.200
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.370],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.356
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 14.200
        }
      ]
    },
    {
      "resolution_limits": [2.520,2.440],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.254
        },
        {
          "type": "Completeness",
          "value": 98.000
        },
        {
          "type": "Redundancy",
          "value": 14.100
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.520],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.254
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 14.000
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.610],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.189
        },
        {
          "type": "Completeness",
          "value": 98.300
        },
        {
          "type": "Redundancy",
          "value": 14.300
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.710],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.164
        },
        {
          "type": "Completeness",
          "value": 97.700
        },
        {
          "type": "Redundancy",
          "value": 13.900
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.840],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.132
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 14.100
        }
      ]
    },
    {
      "resolution_limits": [3.170,2.990],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.117
        },
        {
          "type": "Completeness",
          "value": 97.200
        },
        {
          "type": "Redundancy",
          "value": 13.600
        }
      ]
    },
    {
      "resolution_limits": [3.420,3.170],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.095
        },
        {
          "type": "Completeness",
          "value": 97.100
        },
        {
          "type": "Redundancy",
          "value": 13.700
        }
      ]
    },
    {
      "resolution_limits": [3.760,3.420],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 97.800
        },
        {
          "type": "Redundancy",
          "value": 13.700
        }
      ]
    },
    {
      "resolution_limits": [4.310,3.760],
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.081
        },
        {
          "type": "Completeness",
          "value": 98.400
        },
        {
          "type": "Redundancy",
          "value": 13.300
        }
      ]
    },
    {
      "resolution_limits": [5.430,4.310],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 12.900
        }
      ]
    },
    {
      "resolution_limits": [50.000,5.430],
      "quality_factors": [
        {
          "type": "Completeness",
          "value": 97.400
        },
        {
          "type": "Redundancy",
          "value": 11.300
        }
      ]
    }
  ]

}
  

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

  Overall InnerShell OuterShell
Low resolution limit [Å] 39.150 50.000 2.070
High resolution limit [Å] 2.000 5.430 2.030
R(merge) 0.1260 - 0.9400
R(meas) 0.1280 - -
R(pim) 0.0380 - -
Completeness [%] 97.6 97.4 97.3
Multiplicity 12.8 11.3 8.7


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

Resolution [Å] R(merge) Completeness [%] Multiplicity
50.000-5.430 - 97.4 11.3
5.430-4.310 - 98.8 12.9
4.310-3.760 0.0810 98.4 13.3
3.760-3.420 0.0810 97.8 13.7
3.420-3.170 0.0950 97.1 13.7
3.170-2.990 0.1170 97.2 13.6
2.990-2.840 0.1320 97.8 14.1
2.840-2.710 0.1640 97.7 13.9
2.710-2.610 0.1890 98.3 14.3
2.610-2.520 0.2540 98.1 14.0
2.520-2.440 0.2540 98.0 14.1
2.440-2.370 0.3560 97.7 14.2
2.370-2.310 0.4600 97.3 14.2
2.310-2.250 0.5720 97.3 14.2
2.250-2.200 0.6300 97.1 13.7
2.200-2.150 0.7450 97.0 12.7
2.150-2.110 0.9120 97.0 11.6
2.110-2.070 0.9970 97.0 9.7
2.070-2.030 0.9400 97.3 8.7
2.030-2.000 0.6820 96.6 7.5