Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 4x47.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": "e73723e6bf8f48569d216fbc07e733f2",
  "space_group_name": "H 3",
  "unit_cell": {
    "a": 101.305,
    "b": 101.305,
    "c": 131.939,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [1.54178],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [45.000,2.000],
    "number_observations": 97905,
    "number_observations_unique": 33968,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.064
      },
      {
        "type": "I/SigI",
        "value": 15.300
      },
      {
        "type": "Completeness",
        "value": 99.500
      },
      {
        "type": "Redundancy",
        "value": 2.900
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.030,2.000],
      "number_observations_unique": 1743,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.490
        },
        {
          "type": "Completeness",
          "value": 99.700
        },
        {
          "type": "Redundancy",
          "value": 2.600
        }
      ]
    },
    {
      "resolution_limits": [2.070,2.030],
      "number_observations_unique": 1672,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.433
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [2.110,2.070],
      "number_observations_unique": 1730,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.392
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [2.150,2.110],
      "number_observations_unique": 1707,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.339
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [2.200,2.150],
      "number_observations_unique": 1681,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.344
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [2.250,2.200],
      "number_observations_unique": 1704,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.339
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [2.310,2.250],
      "number_observations_unique": 1712,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.301
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [2.370,2.310],
      "number_observations_unique": 1692,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.296
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [2.440,2.370],
      "number_observations_unique": 1711,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.233
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [2.520,2.440],
      "number_observations_unique": 1680,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.212
        },
        {
          "type": "Completeness",
          "value": 98.900
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [2.610,2.520],
      "number_observations_unique": 1678,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.180
        },
        {
          "type": "Completeness",
          "value": 99.000
        },
        {
          "type": "Redundancy",
          "value": 2.700
        }
      ]
    },
    {
      "resolution_limits": [2.710,2.610],
      "number_observations_unique": 1692,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.160
        },
        {
          "type": "Completeness",
          "value": 99.400
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [2.840,2.710],
      "number_observations_unique": 1686,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.123
        },
        {
          "type": "Completeness",
          "value": 99.200
        },
        {
          "type": "Redundancy",
          "value": 2.800
        }
      ]
    },
    {
      "resolution_limits": [2.990,2.840],
      "number_observations_unique": 1704,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.094
        },
        {
          "type": "Completeness",
          "value": 99.500
        },
        {
          "type": "Redundancy",
          "value": 2.900
        }
      ]
    },
    {
      "resolution_limits": [3.170,2.990],
      "number_observations_unique": 1717,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.072
        },
        {
          "type": "Completeness",
          "value": 99.800
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [3.420,3.170],
      "number_observations_unique": 1692,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.055
        },
        {
          "type": "Completeness",
          "value": 99.900
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    },
    {
      "resolution_limits": [3.760,3.420],
      "number_observations_unique": 1701,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.045
        },
        {
          "type": "Completeness",
          "value": 100.000
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    },
    {
      "resolution_limits": [4.310,3.760],
      "number_observations_unique": 1700,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.035
        },
        {
          "type": "Completeness",
          "value": 98.800
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [5.430,4.310],
      "number_observations_unique": 1676,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.029
        },
        {
          "type": "Completeness",
          "value": 99.100
        },
        {
          "type": "Redundancy",
          "value": 3.000
        }
      ]
    },
    {
      "resolution_limits": [45.000,5.430],
      "number_observations_unique": 1690,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "Completeness",
          "value": 98.100
        },
        {
          "type": "Redundancy",
          "value": 3.100
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	45.000	45.000	2.070
High resolution limit [Å]	2.000	5.430	2.030
R(merge)	0.0640	0.0310	0.4330
Completeness [%]	99.5	98.1	99.8
Multiplicity	2.9	3.1	2.9

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

Resolution [Å]			R(merge)	Completeness [%]	Multiplicity
45.000	-	5.430	0.0310	98.1	3.1
5.430	-	4.310	0.0290	99.1	3.0
4.310	-	3.760	0.0350	98.8	3.0
3.760	-	3.420	0.0450	100.0	3.1
3.420	-	3.170	0.0550	99.9	3.1
3.170	-	2.990	0.0720	99.8	3.0
2.990	-	2.840	0.0940	99.5	2.9
2.840	-	2.710	0.1230	99.2	2.8
2.710	-	2.610	0.1600	99.4	2.8
2.610	-	2.520	0.1800	99.0	2.7
2.520	-	2.440	0.2120	98.9	2.7
2.440	-	2.370	0.2330	99.4	2.7
2.370	-	2.310	0.2960	99.5	2.7
2.310	-	2.250	0.3010	99.5	2.8
2.250	-	2.200	0.3390	99.8	2.8
2.200	-	2.150	0.3440	99.9	2.9
2.150	-	2.110	0.3390	100.0	2.9
2.110	-	2.070	0.3920	99.9	2.9
2.070	-	2.030	0.4330	99.8	2.9
2.030	-	2.000	0.4900	99.7	2.6