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

Data quality metrics extracted from 4iwr.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": "1c3b0be67d6a8f8dd0d996d277fe432a",
  "space_group_name": "P 32",
  "unit_cell": {
    "a": 48.02,
    "b": 48.02,
    "c": 218.35,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 120.0
  },
  "wavelengths": [0.93300],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [38.863,2.400],
    "number_observations_unique": 21045,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.048
      },
      {
        "type": "I/SigI",
        "value": 13.490
      },
      {
        "type": "Completeness",
        "value": 95.600
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.500,2.400],
      "number_observations": 4391,
      "number_observations_unique": 2134,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.542
        },
        {
          "type": "I/SigI",
          "value": 1.460
        },
        {
          "type": "Completeness",
          "value": 85.400
        }
      ]
    },
    {
      "resolution_limits": [2.600,2.500],
      "number_observations": 4781,
      "number_observations_unique": 2041,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.399
        },
        {
          "type": "I/SigI",
          "value": 2.240
        },
        {
          "type": "Completeness",
          "value": 94.400
        }
      ]
    },
    {
      "resolution_limits": [2.800,2.600],
      "number_observations": 8335,
      "number_observations_unique": 3343,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.270
        },
        {
          "type": "I/SigI",
          "value": 3.450
        },
        {
          "type": "Completeness",
          "value": 97.000
        }
      ]
    },
    {
      "resolution_limits": [3.000,2.800],
      "number_observations": 6816,
      "number_observations_unique": 2536,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.183
        },
        {
          "type": "I/SigI",
          "value": 5.240
        },
        {
          "type": "Completeness",
          "value": 97.200
        }
      ]
    },
    {
      "resolution_limits": [3.400,3.000],
      "number_observations": 10006,
      "number_observations_unique": 3440,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.073
        },
        {
          "type": "I/SigI",
          "value": 12.520
        },
        {
          "type": "Completeness",
          "value": 97.700
        }
      ]
    },
    {
      "resolution_limits": [3.600,3.400],
      "number_observations": 3739,
      "number_observations_unique": 1187,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.052
        },
        {
          "type": "I/SigI",
          "value": 20.120
        },
        {
          "type": "Completeness",
          "value": 97.600
        }
      ]
    },
    {
      "resolution_limits": [3.800,3.600],
      "number_observations": 3113,
      "number_observations_unique": 938,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 22.790
        },
        {
          "type": "Completeness",
          "value": 97.900
        }
      ]
    },
    {
      "resolution_limits": [4.000,3.800],
      "number_observations": 2917,
      "number_observations_unique": 824,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.047
        },
        {
          "type": "I/SigI",
          "value": 24.700
        },
        {
          "type": "Completeness",
          "value": 97.700
        }
      ]
    },
    {
      "resolution_limits": [5.000,4.000],
      "number_observations": 8372,
      "number_observations_unique": 2238,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.038
        },
        {
          "type": "I/SigI",
          "value": 29.060
        },
        {
          "type": "Completeness",
          "value": 97.700
        }
      ]
    },
    {
      "resolution_limits": [6.000,5.000],
      "number_observations": 4115,
      "number_observations_unique": 1028,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.033
        },
        {
          "type": "I/SigI",
          "value": 30.880
        },
        {
          "type": "Completeness",
          "value": 97.100
        }
      ]
    },
    {
      "resolution_limits": [7.000,6.000],
      "number_observations": 1979,
      "number_observations_unique": 498,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 30.680
        },
        {
          "type": "Completeness",
          "value": 95.600
        }
      ]
    },
    {
      "resolution_limits": [8.000,7.000],
      "number_observations": 1129,
      "number_observations_unique": 283,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.027
        },
        {
          "type": "I/SigI",
          "value": 35.860
        },
        {
          "type": "Completeness",
          "value": 95.000
        }
      ]
    },
    {
      "resolution_limits": [10.000,8.000],
      "number_observations": 1052,
      "number_observations_unique": 268,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.025
        },
        {
          "type": "I/SigI",
          "value": 37.610
        },
        {
          "type": "Completeness",
          "value": 95.000
        }
      ]
    },
    {
      "resolution_limits": [15.000,10.000],
      "number_observations": 769,
      "number_observations_unique": 203,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.024
        },
        {
          "type": "I/SigI",
          "value": 36.440
        },
        {
          "type": "Completeness",
          "value": 94.900
        }
      ]
    },
    {
      "resolution_limits": [38.863,15.000],
      "number_observations": 291,
      "number_observations_unique": 84,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.031
        },
        {
          "type": "I/SigI",
          "value": 36.080
        },
        {
          "type": "Completeness",
          "value": 81.600
        }
      ]
    }
  ]

}

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

	Overall	InnerShell	OuterShell
Low resolution limit [Å]	38.863	38.863	2.600
High resolution limit [Å]	2.400	15.000	2.500
R(merge)	0.0480	0.0310	0.3990
Completeness [%]	95.6	81.6	94.4

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

Resolution [Å]			R(merge)	Completeness [%]
38.863	-	15.000	0.0310	81.6
15.000	-	10.000	0.0240	94.9
10.000	-	8.000	0.0250	95.0
8.000	-	7.000	0.0270	95.0
7.000	-	6.000	0.0310	95.6
6.000	-	5.000	0.0330	97.1
5.000	-	4.000	0.0380	97.7
4.000	-	3.800	0.0470	97.7
3.800	-	3.600	0.0470	97.9
3.600	-	3.400	0.0520	97.6
3.400	-	3.000	0.0730	97.7
3.000	-	2.800	0.1830	97.2
2.800	-	2.600	0.2700	97.0
2.600	-	2.500	0.3990	94.4
2.500	-	2.400	0.5420	85.4